Iryna Belskaya
Partner: Katherine Belfer
Lab Instructor: Budimir Zdravkovic
October 5th, 2018
Experiment 6. VSEPR and molecular shape. “How does it look?”
Introduction:
According to the VSEPR theory, the shapes of molecules depend on the number of electrons in
the valence shell of a central atom. The main idea behind this theory is that electrons repeal each
other, therefore, they take positions as far apart from each other as possible. In order to
determine the shape of the molecule by using VSEPR one needs to draw the Lewis structure of
the molecule and determine the bonding pairs, bonds and lone pairs around the atoms. In this
experiment we are using The Cambridge Structural Database to visualize and manipulate
molecules in three-dimensions. We will analyze the data to get more comfortable with VSEPR
theory and its’ application when determining the molecular shapes and geometry.
Materials:
Computer
Lab manual
The Cambridge Structural Database
Notes from Chem 102 course
Observations and Experimental:
Part 1: Basic Shapes
Apply the VSEPR model to predict the shapes of the following molecules
Molecule Shape
PF6- octahedral
[BrF6] octahedral
I3 linear
In(CH3)3 trigonal planar
[BeF4]2- tetrahedral
NH4 tetrahedral
[SbF6]- octahedral
Measure bond angles
PF6- BA=89.4 ; 180
[BrF6]- BA=91 ; 177.4
I3 - BA=180
ln(CH3)3 BA=119.6 ; 109.4
[BeF4]2- BA =110.5 ; 109.9
NH4+ BA=108.2 ; 110.3
[SbF6]- BA=89.4 ; 90.1
Comment how closely the observed bond angles agree with expected ideal values.
Comment: Overall the expected ideal values were close enough to the observed angles. The
difference comes from the fact that VSEPR cannot be used to predict EXACT actual bond angles
adopted by molecule.
Part 2: Effect of lone pairs on the molecular shape
How does the presence of lone pairs will affect molecular shape?
The presence of lone pairs makes the shape of molecule bent and we count them when drawing
the electron geometry. However, we do not include the lone pairs in the naming of the molecular
shape.
XeF5- : BA=72.3 ; 144
H2O : BA=100.6
[CIF4]- : BA=90 ; 178.4
SbBr52- : BA=91.6 ; 179.3
Part 3: Effect of lone pairs on bond angles
Apply the VSEPR model in order to predict the geometry of the following molecules.
Molecule Predicted geometry
di-bromodimethylselenium Trigonal bipyramidal (seesaw)
SO2 Trigonal planar (bent)
NH3 Tetrahedral (trigonal pyramidal)
Dichloro-diphenyl-selenium Trigonal bipyramidal
Boric acid Trigonal planar
Di-bromodimethylselenium : BA= 177.7 ; 90.6 ; 109.4
SO2 : BA= 114.2
NH3 : BA= 101.7 ; 102.9 ; 101.3
Dichloro-diphenyl-selenium : BA= 175 ; 120.2
Boricacid : BA= 107.2 ; 119
Comment: The expected values of the molecules are close to the observed values and we can’t
account for the deviation from the ideal values because of the deficiency of the VSEPR model to
predict actual angle adopted by a molecule.
Discussion and Conclusion:
In this lab we applied the knowledge derived from VSEPR theory and compared it to the data
received from Cambridge Structural Database in order to investigate the shapes and geometries
of molecules, and determine the factors that affect these shapes and geometries. The idea of
VSEPR is that the valence electron pairs surrounding the central atom tend to repeal each other,
and therefore, they “choose” the arrangement that minimizes the repulsion, and thus, it
determines the molecular geometry. The number of electron pairs in the valence shell of a central
atom is determined after drawing the Lewis structure of the molecule, and expanding it to show
all bonding groups as well as lone pairs of electrons. The geometry of the molecule depends on
the number of bonding groups and the number lone pairs of electrons on the central atom.
Predicting the shape helps us understand the behavior of the compounds. The modeling
(computer modeling, modeling kits, etc) helps us check the liability of the predictions of the
VSEPR theory, and improve the knowledge of the molecule of interest. Models help visualizing
the shapes of matter, which can be linear, trigonal planar, tetrahedral, trigonal bipyramidal or
octahedral.
Focus Questions:
1. What is VSEPR theory and how can it be used to predict molecular shapes?
The VSEPR (Valence Shell Electron Pair Repulsion) theory is used to predict the geometry of
chemical molecules based on the number of electron pairs surrounding the central atoms of the
molecules. The idea of VSEPR is that the valence electron pairs surrounding an atom tend to
repeal each other, and therefore, they “choose” the arrangement that minimizes the repulsion,
and thus, it determines the molecular geometry. The number of electron pairs in the valence shell
of a central atom is determined after drawing the Lewis structure of the molecule, and expanding
it to show all bonding groups as well as lone pairs of electrons.
2. a) Can the structure of simple molecular substances be illustrated by drawing or building
models? Why and why not?
Yes, the structure can be illustrated by drawing and building as demonstrated by Cambridge
Structural Database. We can predict the geometry and shape using VSEPR with the only
deficiency in predicting actual bond angles. However, the experimental angles have very close
values to the literature ones, so for our purposes this difference between predicted and real angles
is negligible.
b) What about more complex molecules? Explain.
Molecules with more than one central atom are drawn similarly to the ones above. The octet rule
and formal charges can be used as a guideline in many cases to decide in which order to connect
atoms. The shapes of larger molecules having more than one central are a composite of the
shapes of the atoms within the molecule, each of which can be predicted using the VSEPR
model.
3. How are models and theories useful in helping to explain the structure and behavior of
matter?
Chemical and physical properties of the molecules and compounds are determined by the shape
and geometry of these molecules. Structure determines behavior, which is crucial when it comes
to medicine, research and scientific projects where a doctor or a scientist needs to predict what
will happen and which safety measures he/she should adopt in such and such case in order to
minimize the risk of a person (scientist/patient) being injured/killed or to avoid explosions and
fire. Theories and models help us to explain structures and behaviors of matter. We need to take
both of them to consideration. As we have seen in this lab, theory is not 100% exact when it
comes to actual bond angles, for example. Therefore, theory is good for prediction and models
are good for testing the predictions.
References:
The Cambridge Structural Database
Lab manual
Notes from Chem 102 course
Khan academy videos
Post-Lab Assessment Questions:
1. What are molecular geometries and how do they differ from electron domain geometry?
Molecular geometry is the shape related to the arrangement of atoms, whereas, electron domain
geometry is the arrangement of electron groups. In electron domain geometry all the bonded
pairs of electrons and lone pairs are considered equivalent, giving the first shape. In molecular
geometry the effect of lone pairs on the shape of the molecule is taken into consideration and
gives rise to a different shape within the category of the first shape. We do not include the lone
pairs when naming the shape of the molecule.
2. What is the electronic geometry about a central atom which has the following number of
regions of electron density?
a) Three regions of electron density--- Trigonal Planar
b) Four regions of electron density--- Tetrahedral
c) Five regions of electron density--- Trigonal bipyramidal
3. Is BF3 molecule symmetrical or unsymmetrical? What about NF3? Explain your
reasoning for both.
BF3 is non-polar, trigonal planar and symmetrical. This is because the central atom
doesn’t have any lone pairs and therefore has no dipole. NF3, on the other hand, is a
tetrahedral (looks bent), and has a dipole moment due to the lone pair on nitrogen.
4. Keeping VSEPR model in mind draw the Lewis structures for ethanol (C2H5OH) and
dimethyl ether (CH3OCH3). Determine the electron pair geometry and molecular
geometry around the oxygen atom in each.
5. Cubane C8H8 is a cubic-shaped hydrocarbon with a carbon atom at each corner of the
cube. Cubane is very unstable. Some researchers have been seriously injured when
crystals of the compound exploded while being scooped out of a bottle. Not surprisingly,
cubane has been subject of some research as an explosive.
a) According to the VSEPR theory, what should be the shape around each carbon atom?
What bond angle is associated with this shape?
The shape around each carbon should be tetrahedral, since there are four hydrogens attached
to a carbon by single bond. The bond angle associated with this shape is ~109.5.
b) If you assume an ideal cubic shape, what are the actual bond angles around each carbon?
Assuming this to be an ideal cubic shape the bond angles between the carbon bonds would be 90
degrees and between the carbon and hydrogen bonds 180 degrees since its just one covalent
bond.
c) Explain how your answers to questions 5A and 5B suggest why this molecule is so
unstable.
This molecule is considered to be unstable because the bonds are bent out of shape extensively.
A tetrahedral should have 109.5 degrees between the bonds. Yet, considering this to be an ideal
cubic shape it only has 90 degrees between the bonds. These bonds could only be pulled on so
hard until they break.
6. What are the steps to determine the shape of a molecule given the formula?
Explain and give example.
VSEPR Steps:
1. Identify the central atom
2. Count its valence electrons
3. Add one electron for each bonding atom, don’t forget lone pairs
4. Add or subtract electrons for charge.
(If the central atom is positive, then subtract 1 electron from the overall electron total; if the
central atom is negative, then add 1 electron to the overall electron total)
5. Divide the total of these by 2 to find the total number of electron pairs
6. Use this number to predict the shape
Example.
[PF6]
Central Atom Phosphorus
Valence Electrons on Central Atom 5
6 [F] atoms (contributing 1 electron each) 6
+1 electron for negative charge on [P] 1
Total 12
Divide by 2 (number of electron pairs) 6
# electron pairs gives base shape Octahedral (VSEPR base shape for 6 e-pairs)
