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Quantum-Chemical Calculations of Molecular Systems as the Basis of Nanotechnologies in Applied Quantum Chemistry. Volume 2
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Editors: V.A. Babkin and G.E. Zaikov (Russian Academy of Sciences, Moscow, Russia)
Book Description:
This book presents current research in the study of quantum-chemical calculations of various molecular systems. The research results presented suggest that the development of nanotechnologies will offer new and more effect advancements for the improvement of penicillins, vitamins and catalysts. The results of quantum-chemical calculations of various molecular systems presented here are the first step toward the development of new nanotechnologies. (Imprint: Nova)

Table of Contents:
Part I. Quantum-chemical calculation of chemical compounds, synthesized by laureates of Nobel Prize

1. Geometrical and electronic structure of molecule vitamin B2 by method MNDO;pp. 3-5
(V.A. Babkin, D.S. Andreev, E.S. Titova, G.E. Zaikov, Volograd State Architect-Build University Sebrykov Dept. Michailovka, Russia and others)

2. Geometrical and electronic structure of molecule vitamin E by method MNDO;pp. 7-10
(V.A. Babkin, D.S. Andreev, V.Yu. Dmitriev, E.S. Titova, G.E. Zaikov,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia and others)

3. Geometrical and electronic structure of molecule cyclohexane by method AB INITIO;pp. 11-13
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov,Volgograd State Architect-Build University Sebrykov Dept., Michailovka,Russia)

Part II. Quantum-chemical calculation of cellulose

4. Geometrical and electronic structure of molecule mononitrocellulose by method MNDO;pp. 17-20
(V.A. Babkin, А.В. Tsykanov,Volgograd State Pedagogical University, Russia and others)

Part III. Quantum-chemical calculation of medical products.

5. Quantum-chemical research of the mechanism of synthesis of 5-acetyloxymethyl-2-chlorineo-5-ethyl-1,2,3-dioxaphosphorynane;pp. 23-34
(V.A.Babkin, V.Yu. Dmitriev, G.A. Savin, E.S. Titova, G.E. Zaikov)

6. Quantum-Chemical Research Of The Mechanism Of Synthesis Of 2,2-Bi-(О-Acetyloxymethyl)-1-О-Acetylbutanol;pp. 35-47
(V.A. Babkin, V.Yu. Dmitriev, G.A. Savin, E.S. Titova, G.E. Zaikov,Institute of Biochemical Physics, Russian Academy of Sciences, Moscow and others)

7. Estimation Of Acid Force Of Components Of Synthesis Of 2,2-Bi-(О-Acetyloxymethyl)-1-О-Acetylbutanol;pp. 49-51
(V.A. Babkin, V.Yu. Dmitriev, G.A. Savin, E.S. Titova, G.E. Zaikov,Volgograd State Technical University, Russia and others)

Part IV. Quantum-chemical calculation of jet engine fuels

8. Geometrical and electronic structure of molecule hydrogen by method AB INITIO;pp. 55-56
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

9. Geometrical and electronic structure of molecule hydrazine by method AB INITIO;pp. 57-58
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov,Volgorad State Architect-Build University Sebrykov
dept.,Michailovka,Russia)

Part V. Quantum-chemical calculation in biochemistry

10. Geometrical and electronic structure of molecule ATP (adenosine triphosphate) by method AB INITIO;pp. 61-63
(Volgograd State Architect-Build University Sebrykov Dept.,Russia
(V.A. Babkin, V.Yu. Dmitriev, E.S. Titova., G.E. Zaikov)

11. Geometrical and electronic structure of molecule uracil;pp. 65-67
(V.A. Babkin, V.Yu. Dmitriev, E.S. Titova., G.E. Zaikov, Volgograd State Architect-Build University Sebrykov Dept., Russia)

Part VI. Quantum-chemical calculation of linear olefins of cationic polymerization by method AB INITIO

12. Geometrical and electronic structure of molecule hexene-1 by method AB INITIO;pp. 71-74
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov,Volgograd State Architect-Build University Sebrykov Dept.,Russia and others)

13. Geometrical and electronic structure of molecule hepten-1 by method AB INITIO;pp. 75-78
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov, Russian Academy of Sciences and others)

Part VII. Quantum-chemical calculation of linear olefins by method MNDO

14. Geometrical and electronic structure of molecule hexene-1 by method MNDO;pp. 81-83
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov, Volgograd State Architect-Build University Sebrykov Dept.,Russia)

15. Geometrical and electronic structure of molecule heptene- 1 by method MNDO;pp. 85-87
(V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov,Volgograd State Architect-Build University Sebrykov Dept.Russia)

Part VIII. Quantum-chemical calculation of linear olefins of cationic polymerization, branched out in α-position in relation to double bond by method AB INITIO

16. Geometrical and electronic structure of molecule 3-methylbutene-1 by method AB INITIO;pp. 91-93
(V. A. Babkin, V. V. Galenkin, Volgograd State Architect-build University,Sebrykov Dept.,Russia)

Part IX. Quantum-chemical calculation of linear monomers, branched out in α-position in relation to double bond by method MNDO

17. Geometrical and electronic structure of molecule 3-methylbutene-1 by method MNDO;pp. 97-99
(V. A. Babkin, V. V. Galenkin, Volgograd State Architect-build University, Sebrykov Dept.,Russia)

Part X. Quantum-chemical calculation of linear monomers, branched out in β-position in relation to double bond by method MNDO

18. Geometrical and electronic structure of molecule 4,4-dimethylpentene-1 by method MNDO;pp. 103-105
(V.A. Babkin, D.S. Andreev, Volgograd State Architect-build University,Sebrykov Dept.,Russia)

19. Geometrical and electronic structure of molecule 4-methylhexene-1 by method MNDO;pp. 107-109
(V.A. Babkin, D.S. Andreev, Volgograd State Architect-build University,Sebrykov Dept.,Russia)

20. Geometrical and electronic structure of molecule 4-methylpentene-1 by method MNDO;pp. 111-113
(V.A. Babkin, D.S. Andreev,Volgograd State Architect-build University,Russia)

Part XI. Quantum-chemical calculation of isoolefins by method AB INITIO

21. Geometrical and electronic structure of molecule 2-methylbutene-2 by method AB INITIO;pp.117-119
(V.A. Babkin, D.S. Andreev,Volgograd State Architect-build University,Russia)

22. Geometrical and electronic structure of molecule 2-methylpentene-1 by method AB INITIO;pp. 121-123
(V.A. Babkin, D.S. Andreev,Volgograd State Architect-build University, Russia)

Part XII. Quantum-chemical calculation of isoolefins by method MNDO

23. Geometrical and electronic structure of molecule 2-methylbutene-2 by method MNDO;pp. 127-129
(V.A. Babkin, D.S. Andreev, Volgograd State Architect-build University,Russia)

24. Geometrical and electronic structure of molecule 2-methylpentene-1 by method MNDO;pp. 131-133
(V.A. Babkin, D.S. Andreev, Volgograd State Architect-build University, Russia)

Part XIII. Quantum-chemical calculation of dienes and trienes by method AB INITIO

25. Geometrical and electronic structure of molecule trans,trans-hexadiene-2,4 by method AB INITIO;pp. 137-139
(V.A. Babkin, D.S. Andreev, Volgograd State Architect-build University,Russia)

26. Geometrical and electronic structure of molecule cis,trans-hexadiene-2,4 by method AB INITIO;pp. 141-143
(V.A. Babkin, D.S. Andreev,Volgograd state Architect-build University,Russia)

27. Geometrical and electronic structure of molecule cis,cis- hexadiene-2,4 by method AB INITIO;pp. 145-147
(V.A. Babkin, D.S. Andreev,Volgograd State Architect-build University,Russia)

28. Geometrical and electronic structure of molecule trans-2-methylpentadiene-1,3 by method AB INITIO;pp. 149-151
(V.A. Babkin, D.S. Andreev,Volgograd State Architect-build University, Russia)

Part XIV. Quantum-chemical calculation of dienes and trienes by method MNDO

29. Geometrical and electronic structure of molecule trans,trans-hexadiene-2,4 by method MNDO;pp. 155-157
(V.A. Babkin, D.S. Andreev,Volgograd State Architect-build University, Russia)

30. Geometrical and electronic structure of molecule cis,trans-hexadiene-2,4 by method MNDO;pp. 159-161
(V.A. Babkin, D.S. Andreev,)

31. Geometrical and electronic structure of molecule cis,cis-hexadiene-2,4 by method MNDO;pp. 163-165
(V.A. Babkin, D.S. Andreev, Volgograd State Architect-build University,Russia)

32. Geometrical and electronic structure of molecule trans-2-methylpentadiene-1,3 by method MNDO;pp.167-169
(V.A. Babkin, D.S. Andreev, Volgorad State Architect-build University,Russia)

33. Geometrical and electronic structure of molecule trans-3-methylpentadien-1,3 by method MNDO;pp. 171-173
(V.A. Babkin, D.S. Andreev, Volograd State Architect-build University, Russia)

Part XV. Styrene and its derivations

34. Geometrical and electronic structure of molecule some styrenes by method MNDO;pp. 177-182
(V.A. Babkin, K.S. Medvedeva, Volgograd State Architect-build, Russia)

35. Geometrical and electronic structure of molecule m-nitrostyrene by method AB INITIO;pp. 183-185
(V.A. Babkin, D.S. Andreev, Volgograd State Architect University,Russia)

36. Geometrical and electronic structure of molecule trans-β-propylstyrene by method MNDO;pp. 187-189
(V.A. Babkin, D.S. Andreev,Vologograd State Architect University,Russia)

37. Geometrical and electronic structure of molecule cis-p-metoxi-β-methylstyrene by method MNDO;pp. 191-193
(V.A. Babkin, D.S. Andreev,Volgograd State Architect-build University,Russia)

Part XVI. Indene and its его derivations

38. Geometrical and electronic structure of molecule brompropilinden by method MNDO;pp. 197-199
(V.A. Babkin, I.N. Kozlov,Volgograd State Architect-build University,Russia)

39. Geometrical and electronic structure of molecule brominden by method MNDO;pp. 201-203
(V.A. Babkin, I.N. Kozlov.Volgograd State Architect-build University,Russia)

Part XVII. Bicyclic olefins

40. Geometrical and electronic structure of molecule 2-isopropenilbicyclo[2,2,1]heptene-5 by method AB INITIO;pp. 207-210
(V.A. Babkin, D.S. Andreev.Volgograd State Architect-build University,Russia)

41. Geometrical and electronic structure of molecule 2-vinylbicyclo[2,2,1]heptene-2 by method AB INITIO;pp. 211-214
(V.A. Babkin, D.S. Andreev, Volgograd State Architect-build University, Russia)

42. Geometrical and electronic structure of molecule bicyclo[2,2,1]heptdiene-2,5 by method AB INITIO;pp. 215-218
(V.A. Babkin, D.S. Andreev,Volgograd State Architect-build University,Russia)

43. Geometrical and electronic structure of molecule 2-methylenebicyclo[2,2,1]heptene-5 by method AB INITIO;pp. 219-222
(V.A. Babkin, D.S. Andreev, Volgograd State Architect-build University,Russia)

Part XVIII. Compound with small cycles

44. Geometrical and electronic structure of molecule isopropylcyclopropane by method AB INITIO;pp. 225-228
(V.A. Babkin, D.S. Andreev, E.S. Titova,Volgograd State Architect-build University,Russia and others)

45. Geometrical and electronic structure of molecule p-propylcyclopropan by method AB INITIO;pp. 229-232
(V.A. Babkin, D.S. Andreev, E.S. Titova,Volgograd State Architect build University,Russia and others)

Index

   Series:
      Nanotechnology Science and Technology
      Chemistry Research and Applications
   Binding: Hardcover
   Pub. Date: 2012
   Pages: 7 x 10 (NBC - C) 236pp.
   ISBN: 978-1-61324-281-0
   Status: AV
  
Status Code Description
AN Announcing
FM Formatting
PP Page Proofs
FP Final Production
EP Editorial Production
PR At Prepress
AP At Press
AV Available
  
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Quantum-Chemical Calculations of Molecular Systems as the Basis of Nanotechnologies in Applied Quantum Chemistry. Volume 2