1st Edition

# Quantum-Chemical Calculation of Unique Molecular Systems, Two-Volume Set

**Also available as eBook on:**

The major goals of quantum chemistry include increasing the accuracy of the results for small molecular systems and increasing the size of large molecules that can be processed, which is limited by scaling considerations—the computation time increases as a power of the number of atoms. This book offers scope for academics, researchers, and engineering professionals to present their research and development works that have potential for applications in several disciplines of computational chemistry. Contributions range from new methods to novel applications of existing methods to gain an understanding of the concepts.

** Volume 1**Quantum-Chemical Calculation of Molecule d-limonene by Method MND

Section 1: Quantum-Chemical Calculations of Alicyclic Olefins, Diolefins and Its Derivations

*Quantum-Chemical Calculation of Molecule 1,4-Dimethylene-cyclohexane by Method MNDO*

V. A. Babkin, A. S. Serebryakova, and G. E. Zaikov

V. A. Babkin, A. S. Serebryakova, and G. E. Zaikov

*Quantum-Chemical Calculation of Molecule 1-Methylene-4- vinylcyclohexane by Method MNDO*

V. A. Babkin, A. S. Serebryakova, and G. E. Zaikov

V. A. Babkin, A. S. Serebryakova, and G. E. Zaikov

*Quantum-Chemical Calculation of Molecule Methylencyclooctane by Method MNDO*

V. A. Babkin, A. S. Serebryakova, and G. E. Zaikov

V. A. Babkin, A. S. Serebryakova, and G. E. Zaikov

*Quantum-Chemical Calculation of Molecule Methylency-clododecane by Method MNDO*

V. A. Babkin, Yu. S. Artemova, and G. E. Zaikov

V. A. Babkin, Yu. S. Artemova, and G. E. Zaikov

*Quantum-Chemical Calculation of Molecule a-Cyclopropyl-p-isopropylstyrene by Method MNDO*

V. A. Babkin, Yu. S. Artemova, and G. E. Zaikov

V. A. Babkin, Yu. S. Artemova, and G. E. Zaikov

*Quantum-Chemical Calculation of Molecule a-Cyclopropyl-2,4-dimethylstyrene by Method MNDO*

V. A. Babkin, D. S. Zaharov, and G. E. Zaikov

V. A. Babkin, D. S. Zaharov, and G. E. Zaikov

*Quantum-Chemical Calculation of Molecule a-Cyclopropyl-p-Fluorostyrene by Method MNDO*

V. A. Babkin, D. S. Zaharov, and G. E. Zaikov

V. A. Babkin, D. S. Zaharov, and G. E. Zaikov

V. A. Babkin, D. S. Zaharov, and G. E. Zaikov

V. A. Babkin, D. S. Zaharov, and G. E. Zaikov

**Section 2: Quantum-Chemical Calculations of Compounds with Low Cycles**

a. Quantum-Chemical Calculations by Method MNDOQuantum-Chemical Calculation of Molecule Phenylcyclopropane by Method MNDO

*Quantum-Chemical Calculation of Molecule 1,1-Dichlor-2,2- dimethylcyclopropane by Method MNDO*

V. A. Babkin, D. S. Zaharov, and G. E. Zaikov

V. A. Babkin, D. S. Zaharov, and G. E. Zaikov

*Quantum-Chemical Calculation of Molecule 1,1-Dichlor-2,2,3- trimethylcyclopropane by Method MNDO*

V. A. Babkin, D. V. Sivovolov, and G. E. Zaikov

V. A. Babkin, D. V. Sivovolov, and G. E. Zaikov

*Quantum-Chemical Calculation of Molecule 1-Chlor-1-bromo-2,2- dimethylcyclopropane by Method MNDO*

V. A. Babkin, D. V. Sivovolov, and G. E. Zaikov

V. A. Babkin, D. V. Sivovolov, and G. E. Zaikov

*Quantum-Chemical Calculation of Molecule 1,1-Dichlor-2- phenylcyclopropane by Method MNDO*

V. A. Babkin, Yu. S. Artemova, and G. E. Zaikov

V. A. Babkin, Yu. S. Artemova, and G. E. Zaikov

*Quantum-Chemical Calculation of Molecule 1,1-Dichlor-2-phenyl-2-methylcyclopropane by Method MNDO*

V. A. Babkin, Yu. Kalashnikova, and G. E. Zaikov

V. A. Babkin, Yu. Kalashnikova, and G. E. Zaikov

*Quantum-Chemical Calculation of Molecule 1,1-Dichlor-2(p- chlorphenyl)-2-methylcyclopropane by Method MNDO*

V. A. Babkin, Yu. Kalashnikova, G. E. Zaikov

V. A. Babkin, Yu. Kalashnikova, G. E. Zaikov

*Quantum-Chemical Calculation of Molecule 1-Methyl-1-vinyl-2,2- dichlorocyclopropane by Method MNDO*

V. A. Babkin and Yu. Kalashnikova

V. A. Babkin and Yu. Kalashnikova

*Quantum-Chemical Calculation of Molecule 7,7-Dichlorbicyclo [4,1,0]heptane by Method MNDO*

V. A. Babkin and Yu. Kalashnikova

V. A. Babkin and Yu. Kalashnikova

*Quantum-Chemical Calculation of Molecule 1-Methyl-6,6- Dichlorbicyclo[3,1,0]hexane by Method MNDO*

V. A. Babkin and Yu. Kalashnikova

V. A. Babkin and Yu. Kalashnikova

*Quantum-Chemical Calculation of Molecule 1-Methyl-7,7- dichlorbicyclo[4,1,0]heptane by Method MNDO*

V. A. Babkin and A. S. Serebryakova

V. A. Babkin and A. S. Serebryakova

*Quantum-Chemical Calculation of Molecule 1-Methyl-8,8- dichlorbicyclo[5,1,0]octane by Method MNDO*

V. A. Babkin and M. V. Golovko

V. A. Babkin and M. V. Golovko

*Quantum-Chemical Calculation of Molecule 1-Methyl-9,9- dichlorbicyclo[6,1,0]nonane by Method MNDO*

V. A. Babkin and M. V. Golovko

V. A. Babkin and M. V. Golovko

*Quantum-Chemical Calculation of Molecule Ethylcyclobutane by Method MNDO*

V. A. Babkin and M. V. Golovko

V. A. Babkin and M. V. Golovko

*Quantum-Chemical Calculation of Molecule Isopropylcyclobutane by Method MNDO*

V. A. Babkin and D. E. Zabaznov

V. A. Babkin and D. E. Zabaznov

*Quantum-Chemical Calculation of Molecule 13,13-Dibrombicy- clo[10,1,0]tridecane by Method MNDO*

V. A. Babkin and D. E. Zabaznov

V. A. Babkin and D. E. Zabaznov

*Quantum-Chemical Calculation of Molecule 1-Methyl-13,13- dichlorbicyclo[10,1,0]tridecane by Method MNDO*

V. A. Babkin and S. A. Belozerov

V. A. Babkin and S. A. Belozerov

*Quantum-Chemical Calculation of Molecule 1-Methyl-13,13- dibrombicyclo[10,1,0]tridecane by Method MNDO*

V. A. Babkin and S. A. Belozerov

V. A. Babkin and S. A. Belozerov

*Quantum-Chemical Calculation of Molecule 13,13-Dichlorbicy- clo[10,1,0]tridecane by Method MNDO*

V. A. Babkin and S. A. Belozerov

V. A. Babkin and S. A. Belozerov

V. A. Babkin, D. S. Zaharov, and G. E. Zaikov

a. Quantum-Chemical Calculation by Method AB INITIO

V. A. Babkin, D. S. Zaharov, and G. E. Zaikov

a. Quantum-Chemical Calculation by Method AB INITIO

Quantum-Chemical Calculation of Molecule Bicyclo[3,1,0]hexane by Method Ab Initio

*Quantum-Chemical Calculation of Molecule Bicyclo[4,1,0]heptane by Method Ab Initio*

D. S. Andreev

D. S. Andreev

*Quantum-Chemical Calculation of Molecule Bicyclo[5,1,0]octane by Method Ab Initio*

D. S. Andreev

D. S. Andreev

*Quantum-Chemical Calculation of Molecule Bicyclo[6,1,0]nonane by Method Ab Initio*

V. A. Babkin and D. S. Andreev

V. A. Babkin and D. S. Andreev

*Quantum-Chemical Calculation of Molecule Bicyclo[10,1,0]tridecane by Method Ab Initio*

V. A. Babkin and D. S. Andreev

V. A. Babkin and D. S. Andreev

*Quantum-Chemical Calculation of Molecule 1-Methylbicyclo [4,1,0]heptane by Method Ab Initio*

V. A. Babkin and D. S. Andreev

V. A. Babkin and D. S. Andreev

*Quantum-Chemical Calculation of Molecule 1-Methylbicyclo [10,1,0]tridecaneby Method Ab Initio*

V. A. Babkin and D. S. Andreev

V. A. Babkin and D. S. Andreev

*Quantum-Chemical Calculation of Molecule 2,11-Spirotetradecane by Method Ab Initio*

V. A. Babkin and D. S. Andreev

V. A. Babkin and D. S. Andreev

*Quantum-Chemical Calculation of Molecule Dicyclopropyl by Method Ab Initio*

V. A. Babkin and D. S. Andreev

V. A. Babkin and D. S. Andreev

*Quantum-Chemical Calculation of Molecule Phenylcyclopropane by Method Ab Initio*

V. A. Babkin and D. S. Andreev

V. A. Babkin and D. S. Andreev

*Quantum-Chemical Calculation of Molecule 1-Methyl-8,8- dichlorbicyclo[5,1,0]octane by Method Ab Initio*

V. A. Babkin and D. S. Andreev

V. A. Babkin and D. S. Andreev

*Quantum-Chemical Calculation of Molecule 1-Methyl-9,9- dichlorbicyclo[6,1,0]nonane by Method Ab Initio*

V. A. Babkin and D. S. Andreev

V. A. Babkin and D. S. Andreev

*Quantum-Chemical Calculation of Molecule 13,13-Dichlorbicy- clo[10,1,0]tridecane by Method Ab Initio*

D. S. Andreev

D. S. Andreev

*Quantum-Chemical Calculation of Molecule 1-Methyl-13,13- dichlorbicyclo[10,1,0]tridecane by Method Ab Initio*

D. S. Andreev

D. S. Andreev

D. S. Andreev

D. S. Andreev

**Section 3: Quantum-Chemical Calculations of Conjugate Olefins****Quantum-Chemical Calculation of Molecule 1-Methylencyclohexene-2 by Method MNDO**

*Quantum-Chemical Calculation of Molecule 1-Vinylcyclohexene by Method MNDO*

V. A. Babkin and D.V. Sivovolov

V. A. Babkin and D.V. Sivovolov

*Quantum-Chemical Calculation of Molecule 1,2-Dimethylencyclohexane by Method MNDO*

V. A. Babkin and D. V. Sivovolov

V. A. Babkin and D. V. Sivovolov

*Quantum-Chemical Calculation of Molecule 6,6-Dimethylfulvene by Method MNDO*

V. A. Babkin and D. V. Sivovolov

V. A. Babkin and D. V. Sivovolov

*Quantum-Chemical Calculation of Molecule Cyclohexadiene-1,3 by Method MNDO*

V. A. Babkin and Yu. Kalashnikova

V. A. Babkin and Yu. Kalashnikova

*Quantum-Chemical Calculation of Molecule Allylmethylcycl opentadiene by Method MNDO*

V. A. Babkin and Yu. Kalashnikova

V. A. Babkin and Yu. Kalashnikova

*Quantum-Chemical Calculation of Molecule cis,cis-Cyclooctadiene-1,3 by Method MNDO*

V. A. Babkin and Yu. S. Artemova

V. A. Babkin and Yu. S. Artemova

*Quantum-Chemical Calculation of Molecule p-Ksimelen by Method MNDO*

V. A. Babkin and D. E. Zabaznov

V. A. Babkin and D. E. Zabaznov

*Quantum-Chemical Calculation of Molecule 1-Methyl-4-isopropylcyclohexadiene-1,3 by Method MNDO*

V. A. Babkin and D. E. Zabaznov

V. A. Babkin and D. E. Zabaznov

*Quantum-Chemical Calculation of Molecule Ethylbenzofulvene by Method MNDO*

V. A. Babkin and D. E. Zabaznov

V. A. Babkin and D. E. Zabaznov

*Quantum-Chemical Calculation of Molecule Benzylindene by Method MNDO*

V. A. Babkin and M. V. Golovko

V. A. Babkin and M. V. Golovko

*Quantum-Chemical Calculation of Molecule Cinnamylindene by Method MNDO*

V. A. Babkin and M. V. Golovko

V. A. Babkin and M. V. Golovko

*Quantum-Chemical Calculation of Molecule Cinnamalfluorene by Method MNDO*

V. A. Babkin and M. V. Golovko

V. A. Babkin and M. V. Golovko

*Quantum-Chemical Calculation of Molecule 1-Isopropylindene-3¿,4,7,7¿-tetrahydroindene by Method MNDO*

V. A. Babkin and M. Yu. Shkuratova

V. A. Babkin and M. Yu. Shkuratova

*Quantum-Chemical Calculation of Molecule 1-Isopropylin denedicyclopentadiene by Method MNDO*

V. A. Babkin and M. Yu. Shkuratova

V. A. Babkin and M. Yu. Shkuratova

*Quantum-Chemical Calculation of Molecule p-¿yanostyrene by Method MNDO*

V. A. Babkin and M. Yu. Shkuratova

V. A. Babkin and M. Yu. Shkuratova

**Section 4: Quantum-Chemical Calculations of Styrenes and Their Derivations**

*Quantum-Chemical Calculation of Molecule p-Oxistyrene by Method MNDO*

V. A. Babkin and D. E. Zabaznov

V. A. Babkin and D. E. Zabaznov

*Quantum-Chemical Calculation of Molecule o-Oxistyrene by Method MNDO*

V. A. Babkin and M. Yu. Shkuratov

V. A. Babkin and M. Yu. Shkuratov

*Quantum-Chemical Calculation of Molecule m-Oxistyrene by Method MNDO*

V. A. Babkin and M. Yu. Shkuratova

V. A. Babkin and M. Yu. Shkuratova

*Quantum-Chemical Calculation of Molecule p-Metoxystyrene by Method MNDO*

V. A. Babkin and M. Yu. Shkuratova

V. A. Babkin and M. Yu. Shkuratova

*Quantum-Chemical Calculation of Molecule o-Metoxystyrene by Method MNDO*

V. A, Babkin and D. E. Zabaznov

V. A, Babkin and D. E. Zabaznov

V. A. Babkin and D. E. Zabaznov

V. A. Babkin and D. E. Zabaznov

Index

**Quantum-Chemical Calculation of Molecule 2,3-Dimethylindene by Method Ab Initio**

__Volume 2__

*Section 5: Quantum-Chemical Calculations of Indene and its Derivations**Quantum-Chemical Calculation of Molecule 4,7-Dimethylindene by Method Ab Initio*

D. S. Andreev

D. S. Andreev

*Quantum-Chemical Calculation of Molecule 6,7-Dimethylindene by Method Ab Initio*

D. S. Andreev

D. S. Andreev

*Quantum-Chemical Calculation of Molecule 3,4,5,6,7-6,7-Pentadimethylindene by Method Ab Initio*

D. S. Andreev

D. S. Andreev

*Quantum-Chemical Calculation of Molecule 5-Vinylindene by Method Ab Initio*

D. S. Andreev

D. S. Andreev

*Quantum-Chemical Calculation of Molecule 1-Phenylindene by Method Ab Initio*

D. S. Andreev

D. S. Andreev

*Quantum-Chemical Calculation of Molecule 1,3-Diphenylindene by Method Ab Initio*

D. S. Andreev

D. S. Andreev

*Quantum-Chemical Calculation of Molecule 3,3’-Diindelyl by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule 1,4-(1,1’-3,3’-Diindenyl) Butane by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule 4-Methoxyindene by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule 6-Methoxyindene by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule Allylbenzol by Method Ab Initio*

V. A. Babkin

V. A. Babkin

**Section 6: Quantum-Chemical Calculations of Others Aromatic Olefins**

*Quantum-Chemical Calculation of Molecule 5-Methylacenaphtelene by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule 9-Vinylanthracene by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule 1-Vinylpyrene by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule o-Divinylbenzol by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule 2,5-Diphenylhexadiene-1,5 by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule 2,7-Diphenyloctadiene-1,7 by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule cis-Stilbene by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule trans-Stilbene by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule p-Methoxy-trans-stilbene by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule p-Dimethoxy-trans-stilbene by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule p-Nitro-trans-stilbene by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule a-Cyclopropyl-p-isopropylstyrene by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule a-Cyclopropyl-2,4-dimethylstyrene by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule o-Allyloxistyrene by Method Ab Initio*

V. A. Babkin

V. A. Babkin

*Quantum-Chemical Calculation of Molecule p-Allyloxistyrene by Method Ab Initio*

V. A. Babkin, D. S. Andreev, and G. E. Zaikov

V. A. Babkin, D. S. Andreev, and G. E. Zaikov

*Quantum-Chemical Calculation of Molecule trans-Isosafrole by Method Ab Initio*

V. A. Babkin, D. S. Andreev, and G. E. Zaikov

V. A. Babkin, D. S. Andreev, and G. E. Zaikov

*Quantum-Chemical Calculation of Molecule trans-Isoeugenol by Method Ab Initio*

V. A. Babkin, D. S. Andreev, and G. E. Zaikov

V. A. Babkin, D. S. Andreev, and G. E. Zaikov

V. A. Babkin, D. S. Andreev, and G. E. Zaikov

V. A. Babkin, D. S. Andreev, and G. E. Zaikov

### Biography

Vladimir Aleksandrovich Babkin, DSc is Professor and Head of the Research Department at Volgograd State University of Architecture and Engineering, Sebryakovsky Branch in Volgograd, Russia. Professor Babkin graduated from Bashkir State University in 1976 (Ufa, Russia)as a physicist, specializing in the field of applied quantum chemistry. He is the author of more than 1,200 scientific papers (including 14 monographs.)

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 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.

A. K. Haghi, PhD, holds a BSc in urban and environmental engineering from University 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 conference proceedings. Dr. Haghi has received several grants, consulted for a number of major corporations, and is a frequent speaker to national and international audiences. 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 also a member of the Canadian Research and Development Center of Sciences and Cultures (CRDCSC), Montreal, Quebec, Canada.