were successful in interpreting these patterns through the lens of the stabilization of the dye's

ground and excited states.

They found a pattern that the Et values, a measure of how a molecule responds to its

environment, increase in solvents that are more polar, or more "sticky" for electrons. They were

also introduced to the idea that dyes have a stronger electrical charge when they're at rest (in their

"ground state") than when they're excited. Because more polar solvents stabilize the resting dye

more than the excited dye, the energy needed to excite the dye increases. The transition energy

values (Et , expressed in kcal mol⁻¹) for the solvatochromic band of the dyes in each solvent were

calculated using the formula Et = 28,591/λmax . The corresponding values for water, methanol,

ethanol, 1-propanol, 2-propanol, DMSO, acetone, and chloroform are 63.1, 55.4, 51.9, 50.7, 48.4,

45.1, 42.2, and 39.1, respectively. This is why the dye shows negative solvatochromism, or

changes color depending on the solvent polarity. The sign of solvatochromism is influenced by the

difference in dipole moment of ground and excited states. Grasping these relationships is

considered as an educational step for the students (Machado, 2001).

In another piece of research, Raimon introduced the students to the realm of solvent

polarity indicators through the symmetric polymethine dye known as Pinacyanol or Quinaldine

Blue. This study aimed to acquaint students with terminology such as bathochromic and

hypsochromic shifts, and hyperchromic and hypochromic effects, all while demonstrating the

concept of solvatochromism. In the experiment, students had the chance to compare the

wavelengths at maximum absorption (λmax ) for a variety of solutions against the λmax determined

in water, which possesses the highest polarity. By doing so, the students were able to measure the

shift in λmax in relation to the dielectric constant, and also identify when the polarity decreases,

two things happen. First, the intensity of light absorption goes up, which is referred to as the

5
"hyperchromic effect" that results in increasing of absorbance. Second, the maximum absorption

occurs at longer wavelengths, which is known as a "bathochromic shift". In their experiment, the

students studied the absorption spectrum of a substance called pinacyanol mixed with methanol

and water. When they examined this mixture in water, they found three peaks at different positions:

600 nm (λ1 ), 550 nm (λ2 ), and approximately 520 nm (Figure 1). They interpreted the first peak

as the electronic transition from the ground state (S0 ) to the first excited state (S1) of individual

dye molecules. The second peak, they believed, resulted from the absorption of light by pinacyanol

molecules in pairs, or "dimers". The third peak, which appeared as a small bump next to the dimer

peak around 520 nm, was thought to be caused by the absorption of light by large groups, or

"polyaggregates", of the dye. Then, they mixed pinacyanol with a combination of water and

methanol and noticed some changes. The absorption at λ1 increased compared to when the dye

was only in water. Additionally, the position of the peak absorption (λmax ) moved towards longer

wavelengths, which means lower energy. This showed them that the characteristics of the

molecules that absorb light - the chromophores - can be affected by the conditions around them.

(Sabaté, 2001).

6
 Figure 1. The Absorption Patterns of a Solution Of Pinacyanol (With A Concentration Of 10 µm)
at a Temperature of 25 °C. The Solution Was Prepared with Different Volume Percentages of Methanol
(Meoh) And Water. The Eight Different Mixtures Were: (1) 0% MeOH, (2) 2.5% MeOH, (3) 5% MeOH,
(4) 10% MeOH, (5) 15% MeOH, (6) 20% MeOH, (7) 40% MeOH, and (8) 80% MeOH (Sabaté, 2001).

Over recent years, the integration of computational chemistry into educational curricula

has seen a considerable rise, a development largely attributed to the numerous testimonies of its

positive influence on learning outcomes (Martin, 1998). This increasing trend holds significance

for a couple of key reasons. Firstly, computational simulations serve as a robust tool for unlocking

the intricacies of chemical properties, thereby simplifying students' understanding of complex

scientific concepts. Secondly, computational chemistry provides students with a hands-on

opportunity for modeling, a process that often involves simplification for educational purposes.

Modeling acts as a visual medium, bridging the gap between theoretical learning and practical

application. Regardless of the nature of the model, be it philosophical, mechanical, or

computational, engaging in model-based thinking hones students' analytical and critical thinking

abilities, thereby enriching their understanding and application of the subject matter.

7
 Numerous experimental studies have been conducted among undergraduate students to

investigate the UV-vis spectra of solvatochromic dyes. However, specific computational research

in this area is not extensively reported. Given this, we plan to innovate and pioneer a unique

laboratory experience that combines experimental and computational aspects. Our objective is to

develop an integrative approach, in which students will explore the influence of solvent effects not

only on UV-vis spectra but also on the study of vibrational frequencies from FT-IR spectroscopy.

By bridging computational and practical components, we hope to provide a comprehensive

understanding of these processes.

This approach could revolutionize the way we teach and understand solvatochromic

processes and their inherent complexities. The research intends to use Avogadro software to enable

students to analyze theoretical outcomes and engage in detailed experiments. We intend to

introduce Avogadro, a software tool that is free for academic use, into our curriculum. Avogadro

offers an interactive platform for creating and visualizing molecular models and spectra. Given its

user-friendly design and easy accessibility, it's highly beneficial to introduce students to this

software. By engaging with Avogadro, students can delve into an exploration of various molecular

properties, such as bond length and vibrational frequency. We anticipate that this practical

engagement with the software will not only offer students a tangible understanding of these

concepts but will also significantly enhance their holistic learning experience. The expected result

is that students will observe variations in the UV-vis spectrum due to different solvent polarities

for Betanine 30 (B30) and Michler's Ketone (MK).

This research also aims to offer students practical experience that will equip them to

establish their own empirical scales of solvent polarity. An additional objective is to deepen

students' comprehension of the impact of solvent polarity on the FT-IR spectra of MK, particularly

8
its effect on the vibrations of the carbonyl group (C=O). Finally, the research intends to assist

students in understanding how changes in the bond length in MK dye are affected by the polarity

of both protic and non-protic solvents, as revealed by computational study.

The second part of this dissertation explores the use of Virtual Reality (VR) as an

innovative approach to enhance educational outcomes in chemistry lab experiments. Specifically,

we focus on utilizing VR video technology to simplify complex lab procedures, such as acid-base

titration, especially for new undergraduate students. Technology integration has significantly

improved teaching and learning experience, leading to the development of various tools like

computer programs, multimedia technology, interactive videos, podcasts, and blogs. Videos are a

valuable tool in language learning, providing content that revolves around communication and

cultural details, showcasing the language in authentic real-life situations (White et al., 2000). The

combination of audio and visuals in videos helps students understand the language in a real-world

context. Videos also assist in comprehending written text, as emphasized by White and colleagues

(2000).

The use of videos in teaching and learning has become increasingly popular in today's

classrooms, particularly among language teachers who embrace the latest technology (McNulty &

Lazarevic, 2012). Recent technological advancements have further enhanced videos, including

virtual reality (VR) videos and 360-degree videos. These can be displayed on screens or projectors

arranged in a circular setup, creating an immersive experience for students. Unlike traditional 2D

videos, VR videos and 360-degree videos provide a sense of being physically present in a different

environment. VR videos offer users the ability to interact the virtual spaces, enabling exploration

and creation. On the other hand, 360-degree videos offer a panoramic view, allowing students to

observe the surroundings from the perspective of the video creator. With VR, students can see hard

9
ideas in clear ways, look at very small or big things, visit famous places from around the world,

and take part in adventures that are usually out of reach, from the past, or not safe (Javidi, 1999).

Such hands-on learning activities contribute to effective learning, retention, and application of new

knowledge, especially when students are actively involved (Hashemipour, 2003). Considering the

evolving nature of today's students compared to those of previous generations, teachers should

embrace new technologies and tools in their teaching and learning practices.

Titration is an important part of chemistry. It's especially useful for college students

studying science. Through titration, students can learn about different chemical reactions, such as

how acids and bases react, and what redox reactions are. They can also understand what pH means

and how to calculate things like molarity and normality. Doing titrations also helps students learn

how to work in a lab. They learn to measure things correctly, watch what happens carefully, use

lab equipment, and stay safe. Titration is not just an experiment, but a tool that can help students

do better in their studies. If they want to do research or go to grad school later, knowing how to do

titrations can be very useful. So, teaching titration in college helps students learn both theory and

practical skills. This will prepare them for different kinds of science jobs in the future.

New tech stuff like Virtual Reality (VR) gives us new ways to learn by doing. In the world

of chemistry education, VR has been used to teach lab skills for titration, which is a common

experiment in chemistry (Wu, 2019). Some smart people have made VR setups for this and found

out that these VR labs can help students feel more confident when they do real-life chemical

experiments. It's kind of like a practice run before the real game. Some other researchers also found

that students felt more confident doing experiments when they used a special VR tool for titration

(Tee, 2018).

10
 One report talks about the creation and development of an app called the MAR Lab. This

is a special app that lets students do lab experiments virtually, just like in a real lab, but through

their own phones or tablets. It's designed to be used outside of the usual lab or classroom, so

students can use it wherever they are. The main idea of this study is to create a tool that allows

students to practice their lab skills without being in a real lab. The researchers also want to see if

high school and college students studying chemical engineering find this system easy to use and

helpful. More studies are needed to understand better how students use the MAR Lab app for

learning. Plus, researchers are curious to see if the knowledge students get from the app can be

used in real life. (Domínguez Alfaro, 2022).

In a certain study, some smart people created a new virtual reality (VR) lab to help students

get used to a normal college chemistry lab. The focus was on how to use gloves safely. This VR

lab can be used by students who can't get to a real lab, so they can learn about lab safety before

ever going into a real one. Being aware of what's around them, knowing the safety risks, and

keeping an eye on what other people are doing are all very important for staying safe in a lab

(Dalgarno, 2009). Even though college students usually learn how to use safety equipment, they

often forget to take off their gloves when they touch their own stuff, fix their safety glasses, or use

pens and pencils. This can spread chemicals around without them seeing, and maybe contaminate

other things. The VR lab was made to show students the risks of not using gloves right, to help

them use gloves better when they're in a real lab. It aims to help first-year students feel comfortable

in the university lab and learn the basic rules for using gloves safely. Usually, in college chemistry

classes, students learn the best ways to use gloves, like choosing the right glove material for the

chemicals they're working with. They also learn to take off their gloves before leaving their work

area or touching things like phones, computers, doorknobs, pens, and lab notebooks to prevent

11
spreading chemicals around. But they often need reminders to take off their gloves at the right time

to prevent this spread. This VR training helps highlight the importance of using gloves right by

showing them what they can't see the spread of chemicals from using gloves wrong. This gives

students instant visual feedback (Seery, 2017).

Given the significance of titration procedures in chemistry, we have refined an existing

experiment to help students better visualize the titration process. Using a virtual reality space,

students can simulate the arrangement of necessary lab equipment. This updated method aims to

assist students in precisely visualizing the exact endpoint of a titration experiment - a crucial aspect

in achieving reliable titration results, as it signals the completion of the reaction. The immersive

and realistic experience provided by virtual reality allows students to practice and refine their skills

before transitioning to actual lab work. This method can strengthen their understanding of the

process and enhance their performance, possibly leading to more accurate results in real-life lab

scenarios.

The study has delved into the utilization of virtual reality (VR) in giving students an

immersive overview of a standard undergraduate chemistry lab. The studies put significant

emphasis on essential lab safety practices like appropriate glove use and have also investigated the

use of marker less augmented reality in a titration lab context.

Building on this existing research, our study aims to further this exploration by creating a

more immersive VR setting. The core of our research is assessing VR's effectiveness as an

educational tool, compared to traditional instructional methods and 2D video presentations. We

foresee that students employing VR technology will achieve a deeper understanding of the titration

procedure. Furthermore, we expect these students to boost their confidence in reading a burette

and improve their accuracy when calculating the concentration of an unknown HCl solution. Our

12
research is expected to offer invaluable insights into the potential of VR as a game-changing

educational resource. Through this project, we seek to provide an enriched, interactive learning

environment that simplifies the complexities of some concepts of chemistry.

This dissertation also includes a section devoted to the integration of programming in

undergraduate physical chemistry courses. We focus primarily on Python, a programming

language known for its approachability and practicality. Researchers have been working hard to

make complex scientific concepts easier to learn. One way they're doing this is by creating "virtual

laboratories". These are like regular labs, but they're on a computer and can be used anywhere.

They're perfect for students who are learning from home or don't have access to physical labs (De

Jong, 2013; Zacharia, 2008 & Hatherly 2009). These virtual labs use special software to help

students run experiments without needing real-world tools or materials. This is especially helpful

for teaching complicated ideas and calculations in physics. Students can see these concepts in

action, which makes them easier to understand (Edgar, 2004).

Currently, there is a project underway to create a collection of tools for the virtual lab aimed

at clarifying the complex "time-dependent Schrödinger equation". While many textbooks discuss

this equation, few tools demonstrate its practical application. The project's objectives for this

virtual lab are multi-faceted. Firstly, it aims to be universally accessible, ensuring compatibility

with any computer type and being free of charge. The goal is to simplify the user experience,

providing clear, step-by-step instructions for newcomers. The lab is designed to be both adaptable

and comprehensible, allowing adjustments based on a user's proficiency level. All coding will

come with explanatory notes, and an added feature will demonstrate the evolution of wave

functions over time, a topic many find intricate. Ultimately, this effort showcases the power of

technology in making complex physics principles more accessible.

13
 In 2017, a group of researchers, led by Matthew, had a mission: to make a complex

quantum physics problem a bit simpler for undergraduate students. They focused on Schrödinger's

Equation - a critical formula in quantum physics that helps us understand how small particles like

electrons move (Matthew, 2017).

Usually, this equation can be solved by hand if it's in a simple, one-dimensional format.

However, if students want to play around with it, change certain aspects and see how those changes

affect the outcome, it can quickly become a headache. Matthew's team decided they could make

this process easier. They used numerical methods - mathematical tools that make hard problems

more manageable by approximating solutions - specifically, they used the shooting and linear

finite-difference methods. These methods are well-known for making quick work of Schrödinger's

equation.

Matthew's team built a program using Python, a computer language that's easy to use and

very flexible. The program used their chosen numerical methods to solve Schrödinger's equation

and to plot the results. It could handle a particle in all kinds of scenarios, like an infinite well, a

harmonic oscillator, and others. (Matthew, 2017).

But they saw more potential in their Python program - it wasn't just a solution finder, but

also a teaching tool. They believed it could help undergraduates learn the basics of coding and data

analysis. More importantly, it could help them see how mathematical models connect to the

physical world they represent.

Matthew's team made sure their program was user-friendly for everyone. Whether someone

was using a Windows computer or a Mac, they could easily use the program. Here's how it worked:

Users would open an Anaconda prompt (for Windows) or a terminal window (for Mac). Then they

would navigate to the folder where they saved the program. To start the program, they simply

14
typed in "python Schrodinger.py" and hit Enter. The program would then walk users through the

process, asking for different inputs along the way. To make things even more useful, the program

gave users the option to save a high-quality image of their results. This could be really handy for

students who wanted to include these results in their reports. The program starts by asking the user

to enter specific details, such as the length, depth, and distance between potential energy wells.

Once this information is input, the program uses a method called the three-point-finite-difference

to build a matrix that represents a mathematical term called the Laplacian differential operator.

After this step, the program then presents the results in a visual form (a plot), making it easier for

students to understand and interpret the results.

In 2011, Beddard presented a unique approach to solving the Schrödinger equation. He

used a technique called basis set expansion, which was applied to study the energy levels and

wavefunctions involved in the restricted rotation of ethane and the ring puckering in cyclopentene.

These calculations were done using a software program that handles both numeric and symbolic

calculations, and the procedure was simple enough for undergraduate students to handle in their

own lab work. Beddard's paper further explained how these basis sets can be applied to estimate

energy levels and wavefunctions in scenarios where the standard algebraic solutions don't work,

particularly in anharmonic potentials. He included additional material structured as a lab

experiment for students, detailing the specifics of the calculation process. All these were achieved

using Maple, a computer algebra software program. It should be worth mentioning that Maple is

not a free application. It is a commercially licensed product developed by Maplesoft (Beddard,

2011).

15
 Francis and Miles embarked on a research endeavor to simplify the process of

comprehending the exact solution to the one-dimensional Schrödinger equation. This equation can

be hard for college students because it needs tricky math to understand.

The team utilized commercially available software, such as Mathcad, Maple, and

Mathematica, in their approach. These platforms allowed students to visualize the numerical

solution of the differential equation, thereby aiding them in understanding the fundamental

theoretical concepts. The method proposed by them involved students providing an initial guess

for the eigenvalue. The students then observed a computer-generated wave function graph. Based

on this graph, they gradually adjusted their initial guess until they derived a function that exhibited

the appropriate endpoint behavior. They performed all their calculations and graphs using the

Runge-Kutta method, a feature of Mathcad PLUS 6 for Macintosh, to solve the Schrödinger

equation. Furthermore, they made it known that they could provide Mathcad worksheets, complete

with examples from their work, upon request. Their research offers a practical approach to

understanding the Schrödinger equation and highlights the significant role that software can play

in enhancing learning outcomes (Francis and Miles, 2001).

Given the critical role of the Schrödinger equation in physical chemistry, we are keen to

track the performance of students on the ACS exam over various years to ascertain whether they

find this concept challenging. We plan to offer Python programming as a tool for them to solve

and visualize this concept, with the goal of seeing whether this virtual lab can enhance their exam

performance. If this approach proves to be effective, we could potentially extend the use of this

programming tool to other difficult concepts, thereby facilitating a more comprehensive

understanding for our students.

16
 Our expectation is that Python can help students grasp programming concepts more easily,

especially as they apply data analysis and visualization. The objective is to lead students from a

foundational understanding of mathematics to employing a Python library designed for addressing

chemistry-related problems, including the use of Python packages for DNA/RNA and

protein/peptide sequence analysis, as well as spectroscopic data examination. In addition, we hope

to see students deepen their understanding of complex chemical ideas, increase their confidence,

and be better equipped to solve challenging problems, like those related to the Schrödinger

equation. Ultimately, we believe that improved performance on ACS exam questions by students

would serve as an indication that our teaching methods are effectively helping them understand

complex chemical concepts.

17
 REFERENCES:

1. Hirayama, S. Solvatochromism and Barochromism Revisited and Revealed. J. Chem.

2. Deng, T.; Acree, W. E. Jr. Selection of an Analysis Wavelength: An Interesting Example

3. Machado, C. An Easy and Versatile Experiment to Demonstrate Solvent Polarity Using

4. Sabaté, R.; Freire, L.; Estelrich, J. Influence of Dielectric Constant on the Spectral
Behavior of Pinacyanol: A Spectrophotometric Experiment for Physical Chemistry. J.
Chem. Educ. 2001, 78 (2). doi: 10.1021/ED078P243.

5. Martin, N. H. Integration of Computational Chemistry into the Chemistry Curriculum. J.

6. White, C.; Easton, P.; Anderson, C. Students’ Perceived Value of Video in a Multimedia
Language Course. Educ. Media Int. 2000, 37 (3), 167-175.
doi:10.1080/09523980050184736.

7. McNulty, A.; Lazarevic, B. Best Practices in Using Video Technology To Promote Second
Language Acquisition. Teach. English with Technol. 2012, 12 (3), 49-61.

8. Javidi, G. Virtual Reality and Education. 1999.

9. Erenay, O.; Hashemipour, M. Virtual Reality in Engineering Education: A CIM Case

10. Wu, B. J.; Wong, S. K.; Li, T. W. Virtual Titration Laboratory Experiment with
Differentiated Instruction. Comput. Animat. Virtual Worlds 2019, 30 (3−4), 1−11.
doi.org/10.1002/cav.1882

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11. Tee, N. Y. K.; Gan, H. S.; Li, J.; Cheong, B. H. P.; Tan, H. Y.; Liew, O. W.; Ng, T. W.
Developing and Demonstrating an Augmented Reality Colorimetric Titration Tool. J.
Chem. Educ. 2018, 95 (3), 393−399. doi.org/10.1021/acs.jchemed.7b00618

12. Domínguez Alfaro, J. L.; Gantois, S.; Blattgerste, J.; De Croon, R.; Verbert, K.; Pfeiffer,
T.; Van Puyvelde, P. Mobile Augmented Reality Laboratory for Learning Acid–Base
Titration. J. Chem. Educ. 2022, 99 (2), 531-537. doi: 10.1021/acs.jchemed.1c00894.

13. Dalgarno, B.; Bishop, A. G.; Adlong, W.; Bedgood, D. R. Effectiveness of a Virtual
Laboratory as a Preparatory Resource for Distance Education Chemistry Students.
Comput. Educ. 2009, 53, 853. doi.org/10.1016/j.compedu.2009.05.005.

14. Seery, M. K.; Agustian, H. Y.; Doidge, E. D.; Kucharski, M. M.; O’Connor, H. M.; Price,
A. Developing Laboratory Skills by Incorporating Peer-Review and Digital Badges. Chem.
Educ. Res. Pract. 2017, 18 (3), 403. doi:10.1039/C7RP00003K

15. De Jong, T.; Linn, M. C.; Zacharia, Z. C. Physical and Virtual Laboratories in Science and
Engineering Education. Science. 2013, 340 305–8. doi: 10.1126/science.1230579.

16. Zacharia, Z. C.; Olympiou, G.; Papaevripidou, M. Effects of Experimenting with Physical
and Virtual Manipulatives on Students’ Conceptual Understanding in Heat and
Temperature. J. Res. Sci. Teach. 2008, 45 1021–35. doi.org/10.1002/tea.20260

17. Hatherly, P. A.; Jordan, S. E.; Cayless, A. Interactive Screen Experiments-Innovative

18. Edgar, F.; Olivieri, D.; Michinel, H. An Open-Source Virtual Laboratory for the
Schrödinger Equation. Eur. J. Phys. 2018, 39, 055802. doi.org/10.1088/1361-6404/aac999.

19. Matthew,S.; Upadhyay, S.; Madura, J. D. A Python Program for Solving Schrödinger’s
Equation in Undergraduate Physical Chemistry. J. Chem. Educ. 2017, 94, 813–815. doi:
10.1021/acs.jchemed.7b00003.

19
 REFERENCES (continued)

20. Beddard, G. S. Solution of the Schr€odinger Equation for One-Dimensional Anharmonic

21. Miles, D. G., Jr. A Graphical Approach to the Angular Momentum Schrödinger Equation.
J. Chem. Educ. 2001, 78 (3). doi.org/10.1021/ed078p405

20
 2. EXPERIMENTAL AND THEORETICAL INVESTIGATION OF

SOLVATOCHROMISM: A COMPREHENSIVE STUDY ON REICHARDT'S

DYE AND MICHLER'S KETONE TO ENHANCE STUDENT

UNDERSTANDING IN CHEMISTRY EDUCATION

2.1.1. Introduction

Solvatochromism is a phenomenon in which the introduction of a new environment around

the solute causes a shift in wavelength, leading to a color change due to solvent effects.

Solvatochromic dyes are substances whose absorption or emission spectra are particularly

sensitive to the medium in which they exist (Azizi, 2009). Fourier-transform infrared (FT-IR) and

ultraviolet-visible (UV-vis) spectroscopies are used in the studies detailed in this dissertation. The

examination of Michler’s ketones (MK) and Reichardt's dye (Betaine 30 (B30)) used a

combination of techniques. It is worth mentioning that in chemistry courses, UV-vis spectroscopy

is a practical tool with a multitude of uses. One essential application is using the Beer-Lambert

Law, which allows students to determine the concentration of chromophores. Although UV

spectroscopy may not provide as much structural information about molecules as other techniques

like infrared spectroscopy, mass spectroscopy, or NMR spectroscopy, it's still invaluable. Students

often use UV-visible absorption spectra to help identify compounds by looking at their maximum

absorption wavelength, or lambda-max.

For students studying proteins and organic compounds, UV spectroscopy is incredibly

useful. Proteins with aromatic amino acids – tryptophan - have chromophoric properties, enabling

them to absorb light in the UV range. Using UV spectroscopy, students can routinely study how

proteins' conformational changes impact their structure in different conditions. For example, when

21
a protein undergoes a conformational change like partial unfolding, the environment around the

chromophoric aromatic amino acid may change, causing a shift in its UV spectrum (Tillman,

2006).

Additionally, students often use FTIR spectroscopy to analyze organic compounds

containing carbon. There are well-documented and vast resources of characteristic vibrational

frequencies for these types of compounds. Since chemical bonds vibrate at specific frequencies,

students can use this information to identify sample composition or to detect potential

contaminants. They do this by comparing the peaks in an IR spectrum with the established

characteristic frequencies (Herrera-González, 2019).

B30 is a member of the Betaine’s category of dyes, which are recognized for their

significant solvatochromic effects. Solvatochromic compounds, including Michler's ketone, are

commonly used as single dye polarity scales, as they exhibit sensitivity to solvent effects

(Reichardt, 1994). The students applied these methods to investigate the influence of solvent

polarity on intensity and position of UV-vis absorption, vibrational frequency and investigation of

bond length of carbonyl group from computational study. Spectral changes can be used to analyze

the impact of intramolecular and intermolecular hydrogen bonding.

2.1.2. UV-vis Spectroscopy

UV-vis absorption spectroscopy is a well-known and widely used method for examining

various chemical processes in laboratory settings. To understand this technique, students learn that

the spectrophotometer's light source exposes the sample to light of ultraviolet and visible

wavelengths, specifically within the range of 200 nm to 800 nm, for analysis. When photons from

this light interact with the sample's molecules, electrons are excited from their ground state. Only

22
photons with energy equivalent to the difference between the ground and excited states are

absorbed, while others pass through the sample (Zhu, 2022). It was clarified to students that the

absorbed photon energy (E) is correlated to frequency (v). The unit of frequency is 1/s or Hz.

E=hv equation 1.1

Here, h is Planck’s constant and equal to 6.626× 10−34 (J.s). The wavelength of the

absorbed photon (λ) is obtained if the speed of light (c= 3× 108 (m/s)) is divided by the frequency.

λ = 𝑐⁄𝜈 equation 1.2

To measure absorbance using a spectrophotometer, the intensity of light is measured before

and after passing through the sample. The instrument records the intensity of light in the absence

of the sample (I0 ) and in its presence (I). A reference spectrum is obtained by measuring the pure

solvent in a cuvette to determine (I0 ). To obtain the intensity measurement (I), a second spectrum

is taken from a cuvette containing the sample, specifically here is the solvatochromic dye dissolved

in the solvent. The sample transmittance (T) can be calculated as the ratio of I to (I0 ) (equation

1.3).

𝐼
T= equation 1.3
I0

1
A = log ( ) equation 1.4
T

Equation 1.4 provides a method to calculate a sample's absorbance (A) using its

transmittance, under the assumption that unabsorbed light passes through the sample. The Beer-

Lambert law establishes a direct relationship between a solution's concentration and its

absorbance, making it possible to determine the concentration of a solution by measuring its

absorbance. Changes in chromophore concentration can be identified by monitoring changes in a

sample's absorbance over time (equation 1.5). In this study, the students utilized this principle to

23
investigate the solvatochromic behavior of specific dyes in solvents with varying polarities

(Casasanta, 2022).

A= ε×b×c equation 1.5

According to the beer-lambert equation, a molecule's absorption in solution is proportional

to its molecular extinction coefficient (ε) in units of lit/(mol. cm)−1, molecule's molar

concentration (c) in unit of Molar (mol/lit) and sample’s path length (l) in centimeters. The

probability of a molecule absorbing a photon of light at a given wavelength is given by its

extinction coefficient (ε) (Dorman,2022).

When a molecule absorbs UV-vis light, an electron is excited to a higher energy level.

Molecules exist in a state of equilibrium among numerous vibrational and rotational states, all of

which can be elevated to a higher energy level by photon absorption. The absorbed photon's energy

equals the total difference in energy between the initial and excited states. As a molecule can have

multiple combinations of ground and excited vibrational and rotational levels, it can absorb

photons of different energy. As illustrated in Figure 2.1.a, the UV-vis absorbance peak is formed

when photons of various wavelengths are absorbed by the molecule. This absorption causes

transitions between different initial and final vibrational and rotational states. The peak can

represent a single chromophore (indicated in black) or multiple chromophores (indicated in blue,

green, and red). When multiple types of electronic transitions are present, there will usually be one

peak per electronic excitation form (Dorman, 2022).

24