Chemistry

AAP Research Notes on Chemical Engineering

Quantum-Chemical Calculation of Unique Molecular Systems, (Set of 2 volumes)
Editors: Vladimir A. Babkin, DSc
Gennady E. Zaikov, DSc
A. K. Haghi, PhD

Quantum-Chemical Calculation of Unique Molecular Systems, (Set of 2 volumes)

Published. Available now.
Pub Date: February 2014
Hardback Price: $349.95 US
Hard ISBN: 9781926895758
Pages: 674pp
Binding Type: hardbound
Series: AAP Research Notes on Chemical Engineering

This new book, in two volumes, reflects the latest quantum chemistry research and methods of computational chemistry and clearly demonstrates the usefulness and limitations of current quantum-mechanical methods for the calculations of molecular properties.

The book integrates many new computer-oriented examples and problems throughout and examines the quantum-chemical computational calculations of a variety of unique molecules and compounds. It offers step-by-step examinations of derivations that are easy to follow and understand, and also offers comprehensive coverage of recent, revolutionary advances in modern quantum-chemistry methods for molecular calculations. It presents the structure and unity of the theoretical framework of modern chemistry in progression from the single atom to the bulk limit.

The book looks the quantum-chemical calculations of
• alicyclic olefins, diolefins and their derivations
• compounds with low cycles
• conjugated olefins
• styrenes and their derivations
• indene and its derivations
• more

CONTENTS:
Preface
Volume 1
Section 1: Quantum-Chemical Calculations of Alicyclic Olefins, Diolefins and Its Derivations
Chapter 1. Quantum-Chemical Calculation of Molecule d-limonene by Method MND

V. A. Babkin, A. S. Serebryakova, and G. E. Zaikov
Chapter 2. Quantum-Chemical Calculation of Molecule 1,4-Dimethylene-cyclohexane by Method MNDO
V. A. Babkin, A. S. Serebryakova, and G. E. Zaikov
Chapter 3. Quantum-Chemical Calculation of Molecule 1-Methylene-4- vinylcyclohexane by Method MNDO
V. A. Babkin, A. S. Serebryakova, and G. E. Zaikov
Chapter 4. Quantum-Chemical Calculation of Molecule Methylencyclooctane by Method MNDO
V. A. Babkin, Yu. S. Artemova, and G. E. Zaikov
Chapter 5. Quantum-Chemical Calculation of Molecule Methylency-clododecane by Method MNDO
V. A. Babkin, Yu. S. Artemova, and G. E. Zaikov
Chapter 6. Quantum-Chemical Calculation of Molecule α-Cyclopropyl-p-isopropylstyrene by Method MNDO
V. A. Babkin, D. S. Zaharov, and G. E. Zaikov
Chapter 7. Quantum-Chemical Calculation of Molecule α-Cyclopropyl-2,4-dimethylstyrene by Method MNDO
V. A. Babkin, D. S. Zaharov, and G. E. Zaikov
Chapter 8. Quantum-Chemical Calculation of Molecule α-Cyclopropyl-p-Fluorostyrene by Method MNDO
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 MNDO

Chapter 9. Quantum-Chemical Calculation of Molecule Phenylcyclopropane by Method MNDO

V. A. Babkin, D. S. Zaharov, and G. E. Zaikov
Chapter 10. Quantum-Chemical Calculation of Molecule 1,1-Dichlor-2,2- dimethylcyclopropane by Method MNDO
V. A. Babkin, D. V. Sivovolov, and G. E. Zaikov
Chapter 11. 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
Chapter 12. Quantum-Chemical Calculation of Molecule 1-Chlor-1-bromo-2,2- dimethylcyclopropane by Method MNDO
V. A. Babkin, Yu. S. Artemova, and G. E. Zaikov
Chapter 13. Quantum-Chemical Calculation of Molecule 1,1-Dichlor-2- phenylcyclopropane by Method MNDO
V. A. Babkin, Yu. Kalashnikova, and G. E. Zaikov
Chapter 14. Quantum-Chemical Calculation of Molecule 1,1-Dichlor-2-phenyl-2-methylcyclopropane by Method MNDO
V. A. Babkin, Yu. Kalashnikova, G. E. Zaikov
Chapter 15. Quantum-Chemical Calculation of Molecule 1,1-Dichlor-2(p- chlorphenyl)-2-methylcyclopropane by Method MNDO
V. A. Babkin and Yu. Kalashnikova
Chapter 16. Quantum-Chemical Calculation of Molecule 1-Methyl-1-vinyl-2,2- dichlorocyclopropane by Method MNDO
V. A. Babkin and Yu. Kalashnikova
Chapter 17. Quantum-Chemical Calculation of Molecule 7,7-Dichlorbicyclo [4,1,0]heptane by Method MNDO
V. A. Babkin and Yu. Kalashnikova
Chapter 18. Quantum-Chemical Calculation of Molecule 1-Methyl-6,6- Dichlorbicyclo[3,1,0]hexane by Method MNDO
V. A. Babkin and A. S. Serebryakova
Chapter 19. Quantum-Chemical Calculation of Molecule 1-Methyl-7,7- dichlorbicyclo[4,1,0]heptane by Method MNDO
V. A. Babkin and M. V. Golovko
Chapter 20. Quantum-Chemical Calculation of Molecule 1-Methyl-8,8- dichlorbicyclo[5,1,0]octane by Method MNDO
V. A. Babkin and M. V. Golovko
Chapter 21. Quantum-Chemical Calculation of Molecule 1-Methyl-9,9- dichlorbicyclo[6,1,0]nonane by Method MNDO
V. A. Babkin and M. V. Golovko
Chapter 22. Quantum-Chemical Calculation of Molecule Ethylcyclobutane by Method MNDO
V. A. Babkin and D. E. Zabaznov
Chapter 23. Quantum-Chemical Calculation of Molecule Isopropylcyclobutane by Method MNDO
V. A. Babkin and D. E. Zabaznov
Chapter 24. Quantum-Chemical Calculation of Molecule 13,13-Dibrombicy- clo[10,1,0]tridecane by Method MNDO
V. A. Babkin and S. A. Belozerov
Chapter 25. Quantum-Chemical Calculation of Molecule 1-Methyl-13,13- dichlorbicyclo[10,1,0]tridecane by Method MNDO
V. A. Babkin and S. A. Belozerov
Chapter 26. Quantum-Chemical Calculation of Molecule 1-Methyl-13,13- dibrombicyclo[10,1,0]tridecane by Method MNDO
V. A. Babkin and S. A. Belozerov
Chapter 27. Quantum-Chemical Calculation of Molecule 13,13-Dichlorbicy- clo[10,1,0]tridecane by Method MNDO
V. A. Babkin, D. S. Zaharov, and G. E. Zaikov
a. Quantum-Chemical Calculation by Method AB INITIO

Chapter 28. Quantum-Chemical Calculation of Molecule Bicyclo[3,1,0]hexane by Method Ab Initio

D. S. Andreev
Chapter 29. Quantum-Chemical Calculation of Molecule Bicyclo[4,1,0]heptane by Method Ab Initio
D. S. Andreev
Chapter 30. Quantum-Chemical Calculation of Molecule Bicyclo[5,1,0]octane by Method Ab Initio
V. A. Babkin and D. S. Andreev
Chapter 31. Quantum-Chemical Calculation of Molecule Bicyclo[6,1,0]nonane by Method Ab Initio
V. A. Babkin and D. S. Andreev
Chapter 32. Quantum-Chemical Calculation of Molecule Bicyclo[10,1,0]tridecane by Method Ab Initio
V. A. Babkin and D. S. Andreev
Chapter 33. Quantum-Chemical Calculation of Molecule 1-Methylbicyclo [4,1,0]heptane by Method Ab Initio
V. A. Babkin and D. S. Andreev
Chapter 34. Quantum-Chemical Calculation of Molecule 1-Methylbicyclo [10,1,0]tridecaneby Method Ab Initio
V. A. Babkin and D. S. Andreev
Chapter 35. Quantum-Chemical Calculation of Molecule 2,11-Spirotetradecane by Method Ab Initio
V. A. Babkin and D. S. Andreev
Chapter 36. Quantum-Chemical Calculation of Molecule Dicyclopropyl by Method Ab Initio
V. A. Babkin and D. S. Andreev
Chapter 37. Quantum-Chemical Calculation of Molecule Phenylcyclopropane by Method Ab Initio
V. A. Babkin and D. S. Andreev
Chapter 38. 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
Chapter 39. Quantum-Chemical Calculation of Molecule 1-Methyl-9,9- dichlorbicyclo[6,1,0]nonane by Method Ab Initio
D. S. Andreev
Chapter 40. Quantum-Chemical Calculation of Molecule 13,13-Dichlorbicy- clo[10,1,0]tridecane by Method Ab Initio
D. S. Andreev
Chapter 41. Quantum-Chemical Calculation of Molecule 1-Methyl-13,13- dichlorbicyclo[10,1,0]tridecane by Method Ab Initio
D. S. Andreev
Section 3: Quantum-Chemical Calculations of Conjugate Olefins

Chapter 42. Quantum-Chemical Calculation of Molecule 1-Methylencyclohexene-2 by Method MNDO

V. A. Babkin and D.V. Sivovolov
Chapter 43. Quantum-Chemical Calculation of Molecule 1-Vinylcyclohexene by Method MNDO
V. A. Babkin and D. V. Sivovolov
Chapter 44. Quantum-Chemical Calculation of Molecule 1,2-Dimethylencyclohexane by Method MNDO
V. A. Babkin and D. V. Sivovolov
Chapter 45. Quantum-Chemical Calculation of Molecule 6,6-Dimethylfulvene by Method MNDO
V. A. Babkin and Yu. Kalashnikova
Chapter 46. Quantum-Chemical Calculation of Molecule Cyclohexadiene-1,3 by Method MNDO
V. A. Babkin and Yu. Kalashnikova
Chapter 47. Quantum-Chemical Calculation of Molecule Allylmethylcycl opentadiene by Method MNDO
V. A. Babkin and Yu. S. Artemova
Chapter 48. Quantum-Chemical Calculation of Molecule cis,cis-Cyclooctadiene-1,3 by Method MNDO
V. A. Babkin and D. E. Zabaznov
Chapter 49. Quantum-Chemical Calculation of Molecule p-Ksimelen by Method MNDO
V. A. Babkin and D. E. Zabaznov
Chapter 50. Quantum-Chemical Calculation of Molecule 1-Methyl-4-isopropylcyclohexadiene-1,3 by Method MNDO
V. A. Babkin and D. E. Zabaznov
Chapter 51. Quantum-Chemical Calculation of Molecule Ethylbenzofulvene by Method MNDO
V. A. Babkin and M. V. Golovko
Chapter 52. Quantum-Chemical Calculation of Molecule Benzylindene by Method MNDO
V. A. Babkin and M. V. Golovko
Chapter 53. Quantum-Chemical Calculation of Molecule Cinnamylindene by Method MNDO
V. A. Babkin and M. V. Golovko
Chapter 54. Quantum-Chemical Calculation of Molecule Cinnamalfluorene by Method MNDO
V. A. Babkin and M. Yu. Shkuratova
Chapter 55. Quantum-Chemical Calculation of Molecule 1-Isopropylindene-3а,4,7,7а-tetrahydroindene by Method MNDO
V. A. Babkin and M. Yu. Shkuratova
Chapter 56. Quantum-Chemical Calculation of Molecule 1-Isopropylin denedicyclopentadiene by Method MNDO
V. A. Babkin and M. Yu. Shkuratova
Section 4: Quantum-Chemical Calculations of Styrenes and Their Derivations
Chapter 57. Quantum-Chemical Calculation of Molecule p-Сyanostyrene by Method MNDO
V. A. Babkin and D. E. Zabaznov
Chapter 58. Quantum-Chemical Calculation of Molecule p-Oxistyrene by Method MNDO
V. A. Babkin and M. Yu. Shkuratov
Chapter 59. Quantum-Chemical Calculation of Molecule o-Oxistyrene by Method MNDO
V. A. Babkin and M. Yu. Shkuratova
Chapter 60. Quantum-Chemical Calculation of Molecule m-Oxistyrene by Method MNDO
V. A. Babkin and M. Yu. Shkuratova
Chapter 61. Quantum-Chemical Calculation of Molecule p-Metoxystyrene by Method MNDO
V. A, Babkin and D. E. Zabaznov
Chapter 62. Quantum-Chemical Calculation of Molecule o-Metoxystyrene by Method MNDO
V. A. Babkin and D. E. Zabaznov

Index

VOLUME 2
Section 5: Quantum-Chemical Calculations of Indene and its Derivations
Chapter 63. Quantum-Chemical Calculation of Molecule 2,3-Dimethylindene by Method Ab Initio

D. S. Andreev
Chapter 64. Quantum-Chemical Calculation of Molecule 4,7-Dimethylindene by Method Ab Initio
D. S. Andreev
Chapter 65. Quantum-Chemical Calculation of Molecule 6,7-Dimethylindene by Method Ab Initio
D. S. Andreev
Chapter 66. Quantum-Chemical Calculation of Molecule 3,4,5,6,7-6,7-Pentadimethylindene by Method Ab Initio
D. S. Andreev
Chapter 67. Quantum-Chemical Calculation of Molecule 5-Vinylindene by Method Ab Initio
D. S. Andreev
Chapter 68. Quantum-Chemical Calculation of Molecule 1-Phenylindene by Method Ab Initio
D. S. Andreev
Chapter 69. Quantum-Chemical Calculation of Molecule 1,3-Diphenylindene by Method Ab Initio
V. A. Babkin
Chapter 70. Quantum-Chemical Calculation of Molecule 3,3’-Diindelyl by Method Ab Initio
V. A. Babkin
Chapter 71. Quantum-Chemical Calculation of Molecule 1,4-(1,1’-3,3’-Diindenyl) Butane by Method Ab Initio
V. A. Babkin
Chapter 72. Quantum-Chemical Calculation of Molecule 4-Methoxyindene by Method Ab Initio
V. A. Babkin
Chapter 73. Quantum-Chemical Calculation of Molecule 6-Methoxyindene by Method Ab Initio
V. A. Babkin
Section 6: Quantum-Chemical Calculations of Others Aromatic Olefins
Chapter 74. Quantum-Chemical Calculation of Molecule Allylbenzol by Method Ab Initio
V. A. Babkin
Chapter 75. Quantum-Chemical Calculation of Molecule 5-Methylacenaphtelene by Method Ab Initio
V. A. Babkin
Chapter 76. Quantum-Chemical Calculation of Molecule 9-Vinylanthracene by Method Ab Initio
V. A. Babkin
Chapter 77. Quantum-Chemical Calculation of Molecule 1-Vinylpyrene by Method Ab Initio
V. A. Babkin
Chapter 78. Quantum-Chemical Calculation of Molecule o-Divinylbenzol by Method Ab Initio
V. A. Babkin
Chapter 79. Quantum-Chemical Calculation of Molecule 2,5-Diphenylhexadiene-1,5 by Method Ab Initio
V. A. Babkin
Chapter 80. Quantum-Chemical Calculation of Molecule 2,7-Diphenyloctadiene-1,7 by Method Ab Initio
V. A. Babkin
Chapter 81. Quantum-Chemical Calculation of Molecule cis-Stilbene by Method Ab Initio
V. A. Babkin
Chapter 82. Quantum-Chemical Calculation of Molecule trans-Stilbene by Method Ab Initio
V. A. Babkin
Chapter 83. Quantum-Chemical Calculation of Molecule p-Methoxy-trans-stilbene by Method Ab Initio
V. A. Babkin
Chapter 84. Quantum-Chemical Calculation of Molecule p-Dimethoxy-trans-stilbene by Method Ab Initio
V. A. Babkin
Chapter 85. Quantum-Chemical Calculation of Molecule p-Nitro-trans-stilbene by Method Ab Initio
V. A. Babkin
Chapter 86. Quantum-Chemical Calculation of Molecule α-Cyclopropyl-p-isopropylstyrene by Method Ab Initio
V. A. Babkin
Chapter 87. Quantum-Chemical Calculation of Molecule α-Cyclopropyl-2,4-dimethylstyrene by Method Ab Initio
V. A. Babkin
Chapter 88. Quantum-Chemical Calculation of Molecule o-Allyloxistyrene by Method Ab Initio
V. A. Babkin, D. S. Andreev, and G. E. Zaikov
Chapter 89. Quantum-Chemical Calculation of Molecule p-Allyloxistyrene by Method Ab Initio
V. A. Babkin, D. S. Andreev, and G. E. Zaikov
Chapter 90. Quantum-Chemical Calculation of Molecule trans-Isosafrole by Method Ab Initio
V. A. Babkin, D. S. Andreev, and G. E. Zaikov
Chapter 91. Quantum-Chemical Calculation of Molecule trans-Isoeugenol by Method Ab Initio
V. A. Babkin, D. S. Andreev, and G. E. Zaikov

Index


About the Authors / Editors:
Editors: Vladimir A. Babkin, DSc
Professor and Head, Research Department, Volgograd State University of Architecture and Engineering, Sebryakovsky Branch, Volgograd, Russia

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
Head of the Polymer Division, N. M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia Professor, Moscow State Academy of Fine Chemical Technology, Russia Professor, Kazan National Research Technological Univers

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
Associate Member of University of Ottawa, Canada; Editor-in-Chief, International Journal of Chemoinformatics and Chemical Engineering Editor-In-Chief, Polymers Research Journal

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 a member of the Canadian Research and Development Center of Sciences and Cultures (CRDCSC), Montreal, Quebec, Canada.




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