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Physics and Chemistry
of Classical Materials
Applied Research and Concepts

Editor
Ewa Kłodzińska, PhD
PHYSICS AND CHEMISTRY OF
CLASSICAL MATERIALS
Applied Research and Concepts
PHYSICS AND CHEMISTRY OF
CLASSICAL MATERIALS
Applied Research and Concepts

Edited by
Ewa Kłodzińska, PhD

A. K. Haghi, PhD, and Gennady E. Zaikov, DSc

Reviewers and Advisory Board Members

Apple Academic Press

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ABOUT THE EDITOR

Ewa Kłodzińska, PhD

Ewa Kłodzińska, PhD, is working at the Institute for Engineering of Polymer Ma-
terials and Dyes in Torun, Poland, and investigates surface characteristics of bio-
degradable polymer material on the basis of zeta potential measurements. She
performed research on determination and identification of microorganisms using
the electromigration techniques for the purposes of medical diagnosis for 10 years.
She he has written several original articles, monographs, and chapters in books for
graduate students and scientists and has made valuable contributions to the theory
and practice of electromigration techniques, chromatography, sample preparation,
and application of separation science in pharmaceutical and medical analysis. Dr.
Ewa Kłodzińska is a member of editorial boards of ISRN Analytical Chemistry and
the International Journal of Chemoinformatics and Chemical Engineering (IJCCE).
She earned her PhD degree from Nicolaus Copernicus University, Faculty of Chem-
istry in Torun, Poland.
REVIEWERS AND ADVISORY BOARD
MEMBERS

A. K. Haghi, PhD
A. K. Haghi, PhD, holds a BSc in urban and environmental engineering from Uni-
versity of North Carolina (USA); a MSc in mechanical engineering from North
Carolina A&T State University (USA); a DEA in applied mechanics, acoustics and
materials from Université de Technologie de Compiègne (France); and a PhD in
engineering sciences from Université de Franche-Comté (France). He is the author
and editor of 65 books as well as 1000 published papers in various journals and con-
ference proceedings. Dr. Haghi has received several grants, consulted for a number
of major corporations, and is a frequent speaker to national and international audi-
ences. Since 1983, he served as a professor at several universities. He is currently
Editor-in-Chief of the International Journal of Chemoinformatics and Chemical
Engineering and Polymers Research Journal and on the editorial boards of many
international journals. He is a member of the Canadian Research and Development
Center of Sciences and Cultures (CRDCSC), Montreal, Quebec, Canada.

Gennady E. Zaikov, DSc

Gennady E. Zaikov, DSc, is Head of the Polymer Division at the N. M. Emanuel
Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia,
and Professor at Moscow State Academy of Fine Chemical Technology, Russia,
as well as Professor at Kazan National Research Technological University, Kazan,
Russia. He is also a prolific author, researcher, and lecturer. He has received several
awards for his work, including the Russian Federation Scholarship for Outstanding
Scientists. He has been a member of many professional organizations and on the
editorial boards of many international science journals.
CONTENTS

List of Contributors.......................................................................................xiii
List of Abbreviations.................................................................................... xvii
List of Symbols.............................................................................................. xix
Preface.......................................................................................................... xxi
1. A Lecture Note on Quantum-Chemical Calculation of Molecule of
1-[2-(О-Acetylmethyl)-3-О-Acetyl-2-Ethyl]-Methyldichlorinephosphite
(I) and Components of Its Synthesis..............................................................1
V. A. Babkin, V. U. Dmitriev, G. A. Savin, E. S. Titova, and G. E. Zaikov

2. Quantum-Chemical Lecture Note on the Mechanism of Synthesis of

1-[2-(О-Acetylmethyl)-3-О-Acetyl-2-Ethyl]-
Methyldichlorinephosphite.............................................................................9
V. A. Babkin, V. U. Dmitriev, G. A. Savin, E. S. Titova, and G. E. Zaikov

3. A Lecture Note on the Effect of Antioxidant Compounds on Oxidative

Stress in Unicellular Aquatic Organisms.....................................................21
O. V. Karpukhina, K. Z. Gumargalieva, and A. N. Inozemtsev

4. On the Diffusion of Ammonium Salts in Aqueous Solutions.....................27

Luís M. P. Veríssimo, Abílio J. F. N. Sobral, Ana C. F. Ribeiro, Carmen Teijeiro,
and M. A. Esteso

5. A Lecture Note on Influence of Electric Current on the Oxidation

Process of Conductive Polymer Compositions............................................41
E. O. Sazonova, and I. A. Kirsh

6. A Technical note on Quantum and Wave Characteristics of

Spatial-Energy Interactions..........................................................................51
G. А. Korablev, and G. Е. Zaikov

7. A Technical Note on Nanocomposites Poly (Vinyl Chloride)/

Organoclay Flame-Resistance.......................................................................63
I. V. Dolbin, G. V. Kozlov, G. E. Zaikov, and A. K. Mikitaev

8. A Short Note on Reinforcement Mechanism of Polymer

Nano composites.............................................................................................73
G. V. Kozlov, K. S. Dibirova, G. M. Magomedov, and G. E. Zaikov
x Contents

9. A Research Note on Reinforcement Degree of Semicrystalline

Polymers as Natural Hybrid Nanocomposites............................................81
G. M. Magomedov, K. S. Dibirova, G. V. Kozlov, and G. E. Zaikov

10. Kinetic Modeling of Polystyrene Controlled Radical

Polymerization................................................................................................91
Nikolai V. Ulitin, Aleksey V. Oparkin, Rustam Ya. Deberdeev, Evgenii B. Shirokih,
and Gennady E. Zaikov

11. A Research Note on Semi empirical and DFT Modeling of the

IR Spectra of Benzoyl Peroxide Derivatives.............................................. 117
N. А. Тurovskij, Yu. V. Berestneva, E. V. Raksha, E. N. Pasternak, I. A. Opeida,
and G. Е. Zaikov

12. Polyelectrolyte Ensym-Bearing Microdiagnosticum: A New Step

in Clinical-Biochemistry Analysis...............................................................127
Sergey A. Tikhonenko, Alexei V. Dubrovsky, Ekaterina A. Saburova,
and Lyudmila I. Shabarchina

13. A Research Note on Transport Properties of Films of Сhitosan

Amikacin.......................................................................................................139
A. S. Shurshina, E. I. Kulish, and S. V. Kolesov

14. Crystalline Phase Morphology in Polymer/Organoclay

Nanocomposites............................................................................................153
K. S. Dibirova, G. V. Kozlov, G. M. Magomedov, and G. E. Zaikov

15. Achievements in Design and Synthesis of Hydrogel-Based Supports.....161

D. Horák, and H. Hlídková

16. Structural Changes in Synthetic Minerals................................................181

A. M. Ignatova, and M. N. Ignatov

17. A Research Note on Ozonation as a Method of Unsaturated Rubber

Modification for Improving Its Adhesion Properties................................193
V. F. Kablov, N. A. Keibal, S. N. Bondarenko, D. A. Provotorova, and G. E. Zaikov

18. A Research Note on the Intumescent Fire and Heat Retardant

Coatings Based on Perchlorovinyl Resin for Fiberglass Plastics.............201
V. F. Kablov, N. A. Keibal, S. N. Bondarenko, M. S. Lobanova, and A. N. Garashchenko

19. A Lecture Note on Influence of Hidrophylic Filler on Fire Resistance

of Epoxy Composites...................................................................................213
V. F. Kablov, A. A. Zhivaev, N. A. Keibal, T. V. Krekaleva, and A. G. Stepanova
Contents xi

20. Polyelectrolyte Microsensors as a New Tool for Metabolites’

Detection.......................................................................................................219
Kazakova L. I., Sukhorukov G. B., and Shabarchina L. I.

21. Simulation in Classical Nanomaterials: New Development and

Achievements................................................................................................235
Shima Maghsoodlou and Arezoo Afzali

.
LIST OF CONTRIBUTORS

Arezoo Afzali
University of Guilan, Rasht, Iran

Korablev Grigory Andreevich

Doctor of Chemical Science, Professor, Head of the Laboratory of Basic Research and Educational Cen-
ter, Udmurt Scientific Center, Ural Division, Russian Academy of Science; Head of the Department
of Physics at Izhevsk State Agricultural Academy. 426052, Izhevsk, 30 let Pobedy St., 98-14, Tel.: +7
(3412) 591946; E-mail: [email protected], [email protected]
V. A. Babkin
Volgograd State Architect-Build University Sebrykov Departament, 403300 Michurin Street 21, Mi-
chailovka, Volgograd region, Russia, E-mail: [email protected]
Yu. V. Berestneva
Donetsk National University, 24 Universitetskaya Street, 83 055 Donetsk, Ukraine, E-mail: chembio@
sky.chph.ras.ru

S. N. Bondarenko
Volzhsky Polytechnical Institute (branch) Volgograd State Technical University 42a Engelsa Street, Vol-
zhsky, Volgograd Region, 404121, Russian Federation, E-mail: [email protected]; www.volpi.ru

Rustam Ya Deberdeev
Kazan National Research Technological University, 68 Karl Marx Street, 420015 Kazan, Republic of
Tatarstan, Russian Federation, Fax: +7 (843) 231-41-56; E-mail: [email protected]
K. S. Dibirova
Dagestan State Pedagogical University, Makhachkala 367003, Yaragskii st., 57, Russian Federation

V. U. Dmitriev
Volgograd State Architect-Build University Sebrykov Departament, 403300 Michurin Street 21, Mi-
chailovka, Volgograd region, Russia, E-mail: [email protected]

I. V. Dolbin
Kh.M. Berbekov Kabardino-Balkarian State University, KBR, Nal’chik 360004, Chernyshevskii st., 173,
Russian Federation
Alexei V. Dubrovsky
Institute of Theoretical and Experimental Biophysics RAS, Institutskaya Street 3, 142290 Pushchino,
Moscow region, Russia

M. A. Esteso
U.D. Química Física, Universidad de Alcalá. 28871 Alcalá de Henares (Madrid), Spain, E-mail: miguel.
[email protected], [email protected].

A. N. Garashchenko
Volzhsky Polytechnical Institute (branch) Volgograd State Technical University 42a Engelsa Street, Vol-
zhsky, Volgograd Region, 404121, Russian Federation, E-mail: [email protected]; www.volpi.ru
xiv List of Contributors

K. Z. Gumargalieva
N. N. Semenov Institute of Chemical Physics, RAS, 4 Kosygin Street

H. Hlídková
Institute of Macromolecular Chemistry Academy of Sciences of the Czech Republic, v.v.i. Heyrovský Sq.
2, 162 06 Prague 6, Czech Republic
D. Horák
Institute of Macromolecular Chemistry Academy of Sciences of the Czech Republic, v.v.i. Heyrovský Sq.
2, 162 06 Prague 6, Czech Republic, E-mail: [email protected]

M. N. Ignatov
Mechanical Engineering Faculty, National Research Perm Technical University, Perm, Russia, E-mail:
[email protected]

A. M. Ignatova
Mechanical Engineering Faculty, National Research Perm Technical University, Perm, Russia, E-mail:
[email protected]

A. N. Inozemtsev
M. V. Lomonosov MSU, Biological Faculty, Leninskie Gory, 119991 Moscow, Russia, E-mail: olga-
[email protected].
V. F. Kablov
Volzhsky Polytechnical Institute (branch) Volgograd State Technical University 42a Engelsa Street, Vol-
zhsky, Volgograd Region, 404121, Russian Federation, E-mail: [email protected]; www.volpi.ru
O. V. Karpukhina
N. N. Semenov Institute of Chemical Physics, RAS, 4 Kosygin Street

L. I. Kazakova
Institute of Theoretical and Experimental Biophysics Russian Academy of Science, 142290 Pushchino,
Moscow region 142290, Russia
N. A. Keibal
Volzhsky Polytechnical Institute (branch) Volgograd State Technical University 42a Engelsa Street, Vol-
zhsky, Volgograd Region, 404121, Russian Federation, E-mail: [email protected]; www.volpi.ru
I. A. Kirsh
Moscow National University of Food Production, Moscow, Russia, E-mail: [email protected]

S. V. Kolesov
Bashkir State University, Russia, Republic of Bashkortostan Ufa-450074, ul Zaki Validi, 32, Tel:+7 (347)
229 96 14, E-mail: [email protected], The Institute of Organic Chemistry of the Ufa Scientific
Centre the Russian Academy of Science, October Prospect 71, 450054 Ufa, Russia

G. V. Kozlov
N. M. Emanuel Institute of Biochemical Physics of Russian Academy of Sciences, Moscow 119334, Ko-
sygin st., 4, Russian Federation / Dagestan State Pedagogical University, Makhachkala 367003, Yarag-
skii st., 57, Russian Federation, Kh.M. Berbekov Kabardino-Balkarian State University, KBR, Nal’chik
360004, Chernyshevskii st., 173, Russian Federation

T. V. Krekaleva
Volzhsky Polytechnical Institute (branch) Volgograd State Technical University 42a Engelsa Street, Vol-
zhsky, Volgograd Region, 404121, Russian Federation, E-mail: [email protected]; www.volpi.ru
List of Contributors xv

E. I. Kulish
Bashkir State University, Russia, Republic of Bashkortostan Ufa 450074, ul Zaki Validi, 32, Tel.: +7
(347) 229 96 14; E-mail: [email protected], The Institute of Organic Chemistry of the Ufa Scien-
tific Centre the Russian Academy of Science, October Prospect 71, 450054 Ufa, Russia

M. S. Lobanova
Volzhsky Polytechnical Institute (branch) Volgograd State Technical University 42a Engelsa Street, Vol-
zhsky, Volgograd Region, 404121, Russian Federation, E-mail: [email protected]; www.volpi.ru
Shima Maghsoodlou
University of Guilan, Rasht, Iran

G. M. Magomedov
Dagestan State Pedagogical University, Makhachkala 367003, Yaragskii st., 57, Russian Federation.

A. K. Mikitaev
Kh. M. Berbekov Kabardino-Balkarian State University, KBR, Nal’chik 360004, Chernyshevskii st.,
173, Russian Federation

V. Ulitin Nikolai
Kazan National Research Technological University, 68 Karl Marx Street, 420015 Kazan, Republic of
Tatarstan, Russian Federation, Fax: +7 (843) 231-41-56; E-mail: [email protected]
Alexey V. Oparkin
Kazan National Research Technological University, 68 Karl Marx Street, 420015 Kazan, Republic of
Tatarstan, Russian Federation, Fax: +7 (843) 231-41-56; E-mail: [email protected]
I. A. Opeida
L. M. Litvinenko Institute of Physical Organic and Coal Chemistry National Academy of Sciences of
Ukraine. 70 R. Luxemburg Street, 83 114, Donetsk, Ukraine

E. N. Pasternak
Donetsk National University, 24 Universitetskaya Street, 83 055 Donetsk, Ukraine

D. A. Provotorova
Volzhsky Polytechnical Institute, branch of Federal State Budgetary Educational Institution of Higher
Professional Education “Volgograd State Technical University” 42a Engels Str., 404121, Volzhsky, Vol-
gograd Region, Russia, E-mail: [email protected]; www.volpi.ru

E. V. Raksha
Donetsk National University, 24 Universitetskaya Street, 83 055 Donetsk, Ukraine

Ana C. F. Ribeiro
Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal, Tel: +351-239-854460;
Fax: +351-239-827703, E-mail: [email protected].

Ekaterina A. Saburova
Institute of Theoretical and Experimental Biophysics RAS, Institutskaya Street 3, 142290 Pushchino,
Moscow region, Russia

G. A. Savin
Volgograd State Pedagogical University, 40013, Lenin Street, 27, Volgograd, Russia E-mail: gasavin@
mail.ru

E. O. Sazonova
Moscow National University of Food Production, Moscow, Russia, post-graduate student E-mail: kaf.
[email protected]
xvi List of Contributors

L. I. Shabarchina
Institute of Theoretical and Experimental Biophysics Russian Academy of Science, 142290 Pushchino,
Moscow region 142290, Russia, E-mail: [email protected]

Lyudmila I. Shabarchina
Institute of Theoretical and Experimental Biophysics RAS, Institutskaya Street 3, 142290 Pushchino,
Moscow region, Russia, E-mail: [email protected]

Evgenii B. Shirokih
Kazan National Research Technological University, 68 Karl Marx Street, 420015 Kazan, Republic of
Tatarstan, Russian Federation, Fax: +7 (843) 231-41-56; E-mail: [email protected]
A. S. Shurshina
Bashkir State University, Russia, Republic of Bashkortostan, Ufa, 450074, ul Zaki Validi, 32, Tel: +7
(347) 229 96 14, E-mail: [email protected], The Institute of Organic Chemistry of the Ufa Scien-
tific Centre the Russian Academy of Science, October Prospect 71, 450054 Ufa, Russia

Abílio J. F. N. Sobral
Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal, Tel: +351-239-854460;
Fax: +351-239-827703, E-mail: [email protected]
A. G. Stepanova
Volzhsky Polytechnical Institute (branch) Volgograd State Technical University 42a Engelsa Street, Vol-
zhsky, Volgograd Region, 404121, Russian Federation, E-mail: [email protected]; www.volpi.ru

G. B. Sukhorukov
Institute of Theoretical and Experimental Biophysics Russian Academy of Science, 142290 Pushchino,
Moscow region 142290, Russia, School of Engineering AND Materials Science, Queen Mary University
of London, London, UK

Carmen Teijeiro
U.D. Química Física, Universidad de Alcalá. 28871 Alcalá de Henares (Madrid), Spain, E-mail: miguel.
[email protected], [email protected]

Sergey A. Tikhonenko
Institute of Theoretical and Experimental Biophysics RAS, Institutskaya Street 3, 142290 Pushchino,
Moscow region, Russia, E-mail: [email protected]
E.S. Titova
Volgograd State Technical University, 40013, Lenin Street, 28, Volgograd, Russia

Luís M. P. Veríssimo
Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal, Tel: +351-239-854460;
Fax: +351-239-827703, E-mail: [email protected]

Gennady Efremovich Zaikov

Doctor of Chemical Science, Professor of N.M. Emanuel Institute of Biochemical Physics, RAS, Russia,
Moscow, 119991, 4 Kasygin St., Tel.: +7 (495) 9397320, E-mail: [email protected]

A. A. Zhivaev
Volzhsky Polytechnical Institute (branch) Volgograd State Technical University 42a Engelsa Street, Vol-
zhsky, Volgograd Region, 404121, Russian Federation, E-mail: [email protected]; www.volpi.ru

N. А. Тurovskij
Donetsk National University, 24 Universitetskaya Street, 83 055 Donetsk, Ukraine, E-mail: N.Turovskij@
donnu.edu.ua
LIST OF ABBREVIATIONS

AIBN Asobis (Isobutirnitrile)

AM Antibiotic Amikacin
BPO Benzoyl Peroxide
ChT Chitosan
ChTA Chitosan Acetate
CNR Chlorinated Natural Rubber
CPM Conductive Polymer Materials
CXR Cyclohexane Regain
DBTC Di Benzyl Tritio Carbonate
EDMA Ethylene Dimethacrylate
EDTA Ethylene Diamine Tetra Acetic Acid
FOM Federation Object Model
HDPE High Density Polyethylene
HEMA Hydroxyethyl Methacrylate
HLA High Level Architecture
HVSEM High-Vacuum Scanning Electron Microscopy
LbL Layer-by-Layer
LLDPE Linear Low Density Polyethylene
LVSEM Low-Vacuum Scanning Electron Microscopy
MC Monte Carlo
MD Molecular Dynamics
MMD Molecular-Mass Distribution
MMT Montmorillonite
MS Medicinal Substance
OMT Object Model Template
OOP Object-Oriented Programming
PAH Poly (Allylamine Hydrochloride)
PHEMA Poly (2-hydroxyethyl methacrylate)
PMC Polyelectrolyte Microcapsules
PPMI Poly Pyro Meltitimide
PSS Poly (Styrene Sulfonate)
PSt Sulfonated polystyrene
PVC Poly (Vinyl Chloride)
RSA Rheometric Scientific Instrument
RTI Runtime Infrastructure
xviii List of Abbreviations

RWFT Random Walks in Fractal Time

SEM Scanning Electron Microscopy
SOM Simulation Object Model
TC Technical Carbon
LIST OF SYMBOLS

CM conversion of monomer
d dimension of Euclidean space
D diffusion coefficient of C in austenite
df fractal dimension
ds spectral dimension
E elasticity modulus
En yield stress
Е0 general energy
Еel electronic energy
f volume fraction of precipitates
G' grow rate
Is nucleation rate at unit area
Ii energy correspond for particular pixel
Imean average image energy of ROI areas
l0 chain skeletal bond length
l0 length of the main chain skeletal bond
lcom polymeric material burning depth
K crystallinity degree
Me molecular weight
m0 initial mass
M mobility of interface
N nucleation rate for unit volume
NA Avogadro number
Npixel total number of pixels
ncl nano cluster
h0 number of austenite grains at a unit volume (dissolved situa-
tion)
R' outgoing group
r tip-radius of growing phase
xx List of Symbols

r average size of precipitates

S cross-sectional area of macromolecule
T temperature
t time
Vm molar volume
wd weight of dry sample
Wn organoclay mass content
ww weight of hydrated sample
Xe, Ye extended volume fraction
X_dyn fraction dynamically recrystallized
x fractions of elements
X, Y actual volume fraction
Z stabilizing group

Greek Symbols
ν Poisson’s ratio
χ relative fraction
αam amorphous phase
νas antiphase
νF Flory exponent
∆m weight the absorbed film
ρn density
ρp polymer density
νs in-phase
σY yield stress
DGm transformation from austenite to ferrite
dg austenite grain size after reheating of slab
ΔР pressure change in the system
a ferrite
g austenite
m chemical potential
t time when the new phase nucleates at plane B
PREFACE

This book provides a comprehensive presentation of the concepts, properties, and

applications of classical materials. It also provides the first unified treatment for the
broad subject of classical materials. Authors of each chapter use a fundamental ap-
proach to define the structure and properties of a wide range of solids on the basis of
the local chemical bonding and atomic order present in the material. Emphasizing
the physical and chemical origins of different material properties, this important
volume focuses on the most technologically important materials being used and
developed by scientists and engineers.
This new book is a collection of chapters that highlight some important areas of
current interest in polymer products and chemical processes. This book
• focuses on topics with more advanced methods;
• emphasizes precise mathematical development and actual experimental de-
tails;
• analyzes theories to formulate and prove the physicochemical principles;
• provides an up-to-date and thorough exposition of the present state-of-the-art
of complex materials;
• familiarizes the reader with new aspects of the techniques used in the exami-
nation of polymers, including chemical, physicochemical and purely physical
methods of examination;
• describes the types of techniques now available to the chemist and technician
and discusses their capabilities, limitations, and applications.
This book presents peer-reviewed chapters and survey articles on review, re-
search, and development in the fields of classical materials and offers scope for
academics, researchers, and engineering professionals to present their research and
development works that have potential for applications in several disciplines of
classical materials. The wide coverage makes this book an excellent reference book
for researchers and graduate students on the subject. The new topics covered in this
book will be an excellent resource for industries and academic researchers as well.
CHAPTER 1

A LECTURE NOTE ON
QUANTUM-CHEMICAL
CALCULATION OF MOLECULE
OF 1-[2-(О-ACETYLMETHYL)-
3-О-ACETYL-2-ETHYL]-
METHYLDICHLORINEPHOSPHITE
(I) AND COMPONENTS OF ITS
SYNTHESIS
V. A. BABKIN, V. U. DMITRIEV, G. A. SAVIN, E. S. TITOVA,
and G. E. ZAIKOV

CONTENTS

Abstract..........................................................................................................2
1.1 Aims and Backgrounds.........................................................................2
1.2 Experimental Part..................................................................................3
1.3 Results of Calculations.........................................................................3
Keywords.......................................................................................................6
References......................................................................................................6
2 Physics and Chemistry of Classical Materials: Applied Research and Concepts

ABSTRACT
Quantum-chemical calculation of molecule of 1-[2-(о-acetylmethyl)-3-о-acetyl-
2-ethyl]-methyldichlorinephosphite (I) and components of its synthesis [4] for the
first time is executed by method AB INITIO in basis 6-311G**. The optimized
geometrical and electronic structures of these compounds are received. Their acid
force is theorized. All these compounds concern to a class of very weak С–Н–acids
(рКа > 14, where рКа is the universal parameter of acidity). Dependence between
acid force of components of synthesis рКа (II) and рКа (III) and acid force рКа (I)
pKa ( III )
a required product is positioned: рКа(I) = рКа (II) + 4

1.1 AIMS AND BACKGROUNDS

1-[2-(о-Acetylmethyl)-3-о-acetyl-2-ethyl]-methyldichlorinephosphite (I) is inter-
mediate substance for reception of a medical product from hepatitis. It possesses
interesting and probably unique properties.
This compound is received at interaction of acetyl chloride (III) and 5-acety-
loxymethyl-2-chlorine-5-ethyl-1,2,3-dioxaphosphorynan (II) in a gas phase:

The Mechanism of reaction of acylation of bicyclophosphites by chlorine an-

hydride of carboxylic acids consists of three stages. The first stage of reaction is
investigated in Ref. [4]. The mechanism of the second stage of reaction now is
not studied. One of the first investigation phases of the mechanism of synthesis of
studied compound (I) can consider an estimation of acid force of components of
synthesis рКа (II) and рКа (III) and a required product рКа (I) and an establishment
of dependence between them.
The purpose of the chapter was quantum-chemical calculation of components of
synthesis of acetyl chloride (III) and 5-acetyloxymethyl-2-chlorine-5-ethyl-1,2,3-
dioxaphosphorynan (II) and a product 1-[2-(о-acetylmethyl)-3-о-acetyl-2-ethyl]-
methyldichlorinephosphite (I) by method AB INITIO in basis 6-311G**, a theoreti-
cal estimation of their acid force and an establishment of dependence between acid
force of components of synthesis рКа (III) and рКа (II) and рКа (I).
A Lecture Note on Quantum-Chemical Calculation 3

1.2 EXPERIMENTAL PART

Method AB INITIO in basis 6-311G** with optimization of geometry on all param-
eters by the standard gradient method which has been built in PC GAMESS, used for
quantum-chemical calculation of components of synthesis of 1-[2-(о-acetylmethyl)-
3-о-acetyl-2-ethyl]-methyldichlorinephosphite (I) [1]. Calculation was carried out
in approach of the isolated molecule a gas phase. The theoretical estimation of acid
force of components of synthesis was carried out under the formula [2]:

рКа = 49.04–134.61×qMAXH+,

where рКа is a universal parameter of acidity, and qMAXH+ is the maximal charge on
atom of hydrogen of a molecule.
For visual representation of models of components of synthesis program Mas-
MolPlt [3] was used.

1.3 RESULTS OF CALCULATIONS

The Optimized geometrical and electronic structures, the general energy, electronic
energy, lengths of bonds and valent corners of product 1-[2-(о-acetylmethyl)-3-о-
acetyl-2-ethyl]-methyldichlorinephosphite (I) are received by method AB INITIO
in basis 6-311G** and presented on Fig. 1.1 and in Table 1.1. Values рКа of all
components of synthesis are certain by means of the formula, which used with suc-
cess in [5–24]:

рКа = 49.04–134.61×qMAXH+

where qMAXH+ (I) = +0.14, qMAXH+(II) = +0.16 and qMAXH+(III) = +0.14. Accordingly,
рКа (I) = 30.2, pKa (II) = 27.5 and pKa (III) = 30.1. By us it has been positioned,
that between acid force of components of synthesis рКа (II) and рКа (III) and acid
force of a received product рКа (I) there is a following dependence:

pKa ( III )
рКа(I) = рКа (II) +
4
The General energy (Е0), the electronic energy (Еel), the maximal charge on atom
of hydrogen -qMAXH+ and values рКа of components of synthesis рКа (II) and pKa
(III) and a product рКа (I) are presented in Table 1.2.
Quantum-chemical calculation of a molecule 1-[2-(о-acetylmethyl)-3-о-acetyl-
2-ethyl]-methyldichlorinephosphite (I) for the first time is executed by method AB
INITIO in basis 6-311G**. Quantum-chemical calculation of components of syn-
thesis (II) and (III) has been executed by us earlier [4].
The optimized geometrical and electronic structures of compound (I) are re-
ceived. Acid force is theorized. By us it is shown, that all of these compounds
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