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 COMPUTATIONAL AND
EXPERIMENTAL CHEMISTRY
Developments and Applications
This page intentionally left blank
 COMPUTATIONAL AND
EXPERIMENTAL CHEMISTRY
Developments and Applications

Edited by
Tanmoy Chakraborty, PhD, Michael J. Bucknum, PhD,
and Eduardo A. Castro, PhD

Apple Academic Press

TORONTO NEW JERSEY
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ABOUT THE EDITORS

Tanmoy Chakraborty, PhD

Dr. Tanmoy Chakraborty, PhD, received his degree from the University of
Kalyani, West Bengal, India, in QSAR/QSPR methodology in the bioac-
tive molecules. He is working as Assistant Professor in the Department
of Chemistry at Manipal University Jaipur, India. He is an International
Editorial Board Member of the International Journal of Chemoinformatics
and Chemical Engineering. He is also the reviewer of the World Jour-
nal of Condensed Matter Physics (WJCMP). He received the prestigious
Paromeswar Mallik Smawarak Padak, from Hooghly Mohsin College,
Chinsurah (University of Burdwan), in 2002.

Michael J. Bucknum, PhD

Michael J. Bucknum, PhD, received his degree in crystallography from
Cornell University in Ithaca, New York. He currently resides in San Diego,
California, and holds an academic appointment as corresponding inves-
tigator with Consejo Nacional de Investigaciones Cientificas y Tecnicas
(CONICET) based in Argentina. Michael has also been appointed to the
Editorial Advisory Board of Chemistry Central, the open-access chemistry
publisher based in the United Kingdom.

Eduardo A. Castro, PhD

Eduardo A. Castro, PhD, is full professor in theoretical chemistry at the
Universidad Nacional de La Plata and a career investigator with the Con-
sejo Nacional de Investigaciones Cientificas y Tecnicas, both based in
Buenos Aires, Argentina. He is the author of nearly 1000 academic papers
in theoretical chemistry and other topics, and he has published several
books. He serves on the editorial advisory boards of several chemistry
journals and is often an invited speaker at international conferences in
South America and elsewhere.
This page intentionally left blank
CONTENTS

List of Contributors..................................................................................... ix.

List of Abbreviations................................................................................... xi.
List of Symbols.......................................................................................... xiii.
Preface........................................................................................................xv

PART 1: Exotic Carbon Allotropes

1. Spiro Quantum Chemistry ......................................................................... 1
Michael J. Bucknum and Eduardo A. Castro

2. Synthesis of Glitter .................................................................................... 37

Michael J. Bucknum and Eduardo A. Castro

3. Classification of Carbon Allotropes and Graphs.................................... 57

Michael J. Bucknum and Eduardo A. Castro

4. Dynamic Elasticity of Carbon................................................................... 89

Michael J. Bucknum and Eduardo A. Castro

PART 2: New Developments in Computational and Experimental

Chemistry
5. Many-Body Perturbation Theory to Second Order Applied on
Confined Helium-Like Atoms..................................................................111
J. Garza, J. Carmona-Espíndola, I. Alcalde-Segundo, and R. Vargas

6. Distance Dependence of Magnetic Field Effect Inside the Confined

Heterogeneous Environment: A Case Study with Acridine and
N, N-Dimethyl Aniline Inside AOT Reverse Micelles .......................... 127
M. K. Sarangi and S. Basu

7. Application of Non-Thermal Plasma for Surface Modification

of Polyester Textiles.................................................................................. 145
H. Dave, L. Ledwani, and S. K. Nema

8. Equalization “Principles” in Chemistry................................................ 179

A. Chakraborty, R. Das, and P. K. Chattaraj
viii Contents

9. Ring Opening Metathesis Polymerization is a Versatile Technique

for Making Polymeric Biomaterials....................................................... 193
N. V. Rao, S. R. Mane, and R. Shunmugam

10. Correlation of the Experimental and Theoretical Study for the

Cyclisation Reaction of Mesoionic Heterocycle Imidazo[1,5 a]
pyridines in terms of the Density Functional Descriptors.................... 229
S. Roy, S. Dhail, S. Naskar and T. Chakraborty

11. Quantum Breathers and Phonon Bound State in the Ferroelectric

System....................................................................................................... 245
A. K. Bandyopadhyay, S. Das, and A. Biswas

12. Triple Density Quantum Similarity Measures and the Tensorial

Representation of Molecular Quantum Object Sets............................. 279
Ramon Carbó-Dorca

Index.......................................................................................................... 325
LIST OF CONTRIBUTORS

I. Alcalde-Segundo
Universidad Autónoma del Estado de México. Centro Universitario Texcoco, Unidad Tianguistenco.
Paraje El Tejocote s/n, San Pedro Tlaltizapan. Tianguistenco, México. CP. 52640
A. K. Bandyopadhyay
Dream Institute of Technology, West Bengal University of Technology, Thakurpukur, Kolkata –
700104, India.
S. Basu
Chemical Sciences Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700 064,
India. E-mail: [email protected]; Telephone: +91-33-2337-5345, Fax: +91-33-2337-4637

A. Biswas
Department of Electronics and Communication Engineering, National Institute of Technology,
Durgapur 713209, India

J. Carmona-Espíndola
Universidad Autónoma Metropolitana-Iztapalapa. Departamento de Química. San Rafael Atlixco 186,
Col. Vicentina, México D. F. C.P. 09340

A. Chakraborty
Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharag-
pur – 721 302, India
T. Chakraborty
Department of Chemistry, Manipal University Jaipur, Jaipur, 302026, India. Email: tanmoychem@
gmail.com; [email protected]
P. K. Chattaraj
Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur
– 721 302, India. E-mail: [email protected]

S. Das
Department of Materials Science and Engineering, University of North Texas, Denton, TX 76207,
USA

R. Das
Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology,
Kharagpur – 721 302, India

H. Dave
FCIPT, Institute for Plasma Research, Gandhinagar, India

S. Dhail
Department of Chemistry, Manipal University Jaipur, Jaipur – 302026, India
x List of Contributors

J. Garza
Universidad Autónoma Metropolitana-Iztapalapa. Departamento de Química. San Rafael Atlixco 186,
Col. Vicentina, México D. F. C.P. 09340. E-Mail: [email protected]

L. Ledwani
Department of Science, Manipal University Jaipur, Jaipur, India
S. R. Mane
Polymer Research Centre, Department of Chemical Sciences, Indian Institute of Science Education
and Research Kolkata, India

S. K. Nema
FCIPT, Institute for Plasma Research, Gandhinagar, India

S. Naskar
Department of Chemistry, Indian Institute of Chemical Biology, Council of Scientific and Industrial
Research, 4 Raja S.C. Mullick Road, Jadavpur, Kolkata, 700032, India
S. Roy
Department of Chemistry, Malda Govt. Polytechnic College, West Bengal State Council of Technical
Education, Malda–732102, India

M. K. Sarangi
Chemical Sciences Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700 064,
India

R. Shunmugam
Polymer Research Centre, Department of Chemical Sciences, Indian Institute of Science Education
and Research Kolkata, India. E-mail: [email protected]

R. Vargas
Universidad Autónoma Metropolitana-Iztapalapa. Departamento de Química. San Rafael Atlixco 186,
Col. Vicentina, México D. F. C.P. 09340
N. Vijaykameswara Rao
Polymer Research Centre, Department of Chemical Sciences, Indian Institute of Science Education
and Research Kolkata, India
LIST OF ABBREVIATIONS

AFM atomic force microscopy

AIM atoms-in-a-molecule
APGD atmospheric pressure glow discharge
APPJ atmospheric pressure plasma jet
CDC carbide derived carbon
CE correlation energy
DAC diamond anvil synthesis cell
DB discrete breathers
DBD dielectric barrier discharge
DC direct current
DCC dicyclohexylcarbodiimide
DFT density functional theory
DMF dimethylformamide
DOS density of states
EEP electronegativity equalization principle
FWHM full width at half maximum
HF Hartree-Fock
HIPIMS high power impulse magnetron sputtering
HMDS Hexamethyldisilane
HMDSO hexamethyl disiloxane
ILM intrinsic localized modes
LDA local density approximation
MF magnetic field
MFE magnetic field effect
MO molecular orbital
MSTO modified Slater type orbitals
MW microwave
NPs nanoparticles
P pressure
PAA polyacrylic acid
xii List of Abbreviations

PDR percept desizing ratio

PET photo-induced electron transfer
PVA polyvinyl alcohol
PVD physical vapor deposition
QBs quantum breathers
RF radio frequency
RIPs radical ion pairs
ROMP ring opening metathesis polymerization
S singlet
SAR structure activity relationship
SEM scanning electron microscopy
SPM scanning probe microscopy
SPR structure property relationship
SRR split-ring-resonator
T temperature
TE total energy
TEM transmission electron microscopy
TFA trifluoroacetic acid
THF tetrahydrofuran
TPBS two-phonon bound states
TPc critical treatment power
TTMSVS tris(trimethylsilyloxy)vinylsilane
VB valence bond
VQAS vinyl quaternary ammonium salt
XPS X-ray photoelectron spectroscopy
 LIST OF SYMBOLS

B bulk modulus
Rc radius of a sphere
Z atomic number
Jˆi Coulomb operators
Kˆ i exchange operators
ۥ F Fock matrix
S overlap matrix
ۥ Yl,m spherical harmonics
w0 ratio of molar concentration of water to AOT
V voltage
Ps saturation polarization in C/m2
ۥ Ec coercive field
tc critical time scale
WL domain wall width
E0, E1 and E2 eigen values
k wave vector
an+ and an creation and annihilation operators
hc Hermitian conjugate
c velocity of light
R lattice parameter
l measure of the form of the structure
r´ elastic chemical bond deformation
a2 area of a crystalline plane normal to that elastic chemi-
cal bond deformation
Greek Symbols
μ chemical potential
η hardness of the system
εHOMO orbital energies of the highest occupied orbitals
εLUMO orbital energies of the lowest unoccupied orbitals
ξ coefficient of hydraulic resistance
xiv List of Symbols

υ dimensionalities of energy
ν electromagnetic wave frequency
l interaction term
L diagonal matrix
PREFACE

Computational and Experimental Chemistry: Developments and Applica-

tions provides an eclectic survey of contemporary problems in theoretical
chemistry and applied chemistry. The problems addressed in its pages vary
from the prediction of a novel spiro quantum chemistry edifice of carbon-
based structures to applications of many body perturbation theory in heli-
um-like ions, and also from the elucidation of a novel dynamic elasticity
theory applied to carbon, to the description of equalization principles in
chemistry. The book is divided in to two main parts. Part I entitled “Exotic
Carbon Allotropes” is in four chapters and describes the theoretical work
of Bucknum et al. applied to the enumeration of novel carbon patterns
and their properties. Part II entitled, “New Developments in Computa-
tional and Experimental Chemistry” comprises the last eight chapters of
the book and provides an interesting survey of contemporary problems in
theoretical chemistry and applied chemistry.
In the first part of Computational and Experimental Chemistry: Devel-
opments and Applications. the book provides a popular as well as techni-
cal presentation of the ideas surrounding the emergence of a synthetic,
analytical, and theoretical spiro quantum chemistry edifice of carbon-
based structures, as well as a chemical topology scheme that successfully
describes molecules and patterns, including the hydrocarbons and allo-
tropes of carbon. Thus the purpose of Part I of this book is to describe the
generalization and realization of the organic chemistry concept of spiro-
conjugation into 1-, 2- and 3-dimensions. Chapter 1 covers the theory of
spiroconjugation and a lattice is described, the so-called “glitter” lattice,
that exhibits the spiroconjugation phenomena in fully 3-dimensions. Also
described is the corresponding 1-dimensional substructures of this lattice
that exhibit spiroconjugation delocalized in 1-D.
In Chapter 2, experimental evidence is provided and assessed for the
prediction of the synthetic realization of the “glitter” allotrope of carbon
by shock-based synthetic methods. This is the allotrope of carbon that is
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