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Quantum-Chemical Calculations of Molecular Systems as the Basis of Nanotechnologies in Applied Quantum Chemistry. Volume 6
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Editors: G.E. Zaikov (N.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia) V.A. Babkin (Volgograd State Architect-Build University, Michailovka, Volgograd region; Russia)
Book Description:
This book is one of many volumes which 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 effective 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)


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

1. Research of geometrical and electronic structure of the molecule of papaverine by method AB INITIO;pp. 3-8
(V.A.Babkin, D.S.Andreev, V.S.Belousova, Volograd State Architect-Build University Sebrykov Dept. Michailovka, Russia and others)

2. Research of geometrical and electronic structure of the molecule of lysergic acid by method MNDO;pp. 9-13
(V.A.Babkin, D.S.Andreev, V.S. Belousova,Volgograd State Technical University,Russia and others)

3. Research of geometrical and electronic structure of the molecule of
ƒ¿-glucose by method MNDO;pp. 15-19
(V.A.Babkin, D.S.Andreev, E.S.Titova,Volgograd State Architect-Build University Sebrkov Dept.,Michailovka, Russia)

II. Quantum chemical calculation of liquid crystal

4. Research of geometrical and electronic structure of molecule of smectic liquid crystal erephthalbis(para-butylaniline) by method MNDO;pp. 23-28
(V.A.Babkin, D.S.Andreev, E.S.Titova, Volgograd State Technical University,Russia and others)

5. Research of geometrical and electronic structure of molecule of smectic liquid crystal terephthalbis(para-butylaniline) by method AB INITIO;pp. 29-34
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

III. Quantum chemical calculation of cellulose

6. Estimation of acid force of components of synthesis 5- acetyloxymethyl-2-chlorine-5- ethyl-1,2,3- dioxaphosphorynane;pp. 37-44
(V.A.Babkin, V. Yu.Dmitriev, G.A.Savin,E.S.Titova,G.E. Zaikov,Volgograd State Architect-Build University Sebrykov Dept. Michailovka,Russia and others)

IV. Quantum chemical calculation of oil products

7. Estimation of acid force of 6-methyperhydrotetralene;pp. 47-51
(V.A.Babkin, R.G.Fedunov, A.A.Ostrouxov, A.V.Kudryashov, E.S.Titova,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia and others)

8. Estimation of acid force of 7-methyperhydrotetralene;pp. 53-57
(V.A.Babkin, R.G.Fedunov, A.A.Ostrouxov,A.V.Kudryashov, E.S.Titova,Volgograd state architect-build University Sebrykov Department,Michailovka, Russia and others)

V. Quantum-chemical calculations in biochemistry

9. About the geometrical and electronic structure of Monoaminocarboxylic acids;pp. 61-71
(V.A.Babkin, A.I.Rakhimov, A.V.Tsykanov, E.S.Titova., O.P.Buzinova, G.E.Zaikov,Volgograd State Architect-Build University Sebrykov Dept. Michailovka,Russia and others)

VI. Quantum chemical calculation of branchy olefins

10. Research of geometrical and electronic structure of molecules of monomers of cationic polymerization branched out in ƒÀ-position in relation to double bond by method AB INITIO;pp. 75-82
(V. A.Babkin, V. V.Galenkin, E.S.Titova,Volgograd State Architect-Build University Sebrykov Dept. Michailovka,Russia and others)

11. Research of geometrical and electronic structure of molecules of monomers of cationic polymerization branched out in ƒÀ-position in relation to double bond by method MNDO;pp. 83-90
(V. A.Babkin, V. V.Galenkin, E.S.Titova,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

VII. Quantum-chemical calculation of alicyclic olefins of cation polymerization, diolefins and them derivations

12. Research of geometrical and electronic structure of molecule
cyclohexene by method mndo;pp. 93-97
(V.A.Babkin, A.B.Abduraimov,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka, Russia)

13. Research of geometrical and electronic structure of molecule
3-methylcyclohexene by method MNDO;pp. 99-103
(V.A.Babkin, A.B.Abduraimov,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

14. Research of geometrical and electronic structure of molecule
methylenecyclohexane by method MNDO;pp. 105-109
(V.„@.Babkin, „@.B.Abduraimov)

15. Research of geometrical and electronic structure of molecule
allylcyclopentane by method MNDO;pp. 111-115
(V.A.Babkin, A.B.Abduraimov,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

16. Research of geometrical and electronic structure of molecule
4-methylmethylenecyclohexane by method MNDO;pp. 117-121
(V.A.Babkin, A.B.Abduraimov,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

17. Research of geometrical and electronic structure of molecule
3-methylmethylenecyclohexane by method MNDO;pp. 123-127
(V.A.Babkin, A.B.Abduraimov, Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

18. Research of geometrical and electronic structure of molecule
3-vinylcyclopentene by method MNDO;pp. 129-133
(V.A.Babkin, A.B.Abduraimov,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

19. Research of geometrical and electronic structure of molecule
3-allylcyclopentene by method MNDO;pp. 135-139
(V.A.Babkin, A.B.Abduraimov,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

20. Research of geometrical and electronic structure of molecule
2-methylmethylenecyclohexane by method MNDO;pp. 141-145
(V.A.Babkin, A.B.Abduraimov,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

21. Research geometrical and electronic structure of molecule
1-methylcyclohexene by method MNDO;pp. 147-151
(V.A.Babkin, A.B.Abduraimov,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

VIII. Cyclic conjugate dienes

22. Research of geometrical and electronic structure of molecule
2,3-dimethyl-1,3-cyclopentadiene by method MNDO;pp. 155-159
(V.A.Babkin, N.A.Azaryan,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

23. Research of geometrical and electronic structure of molecule
1,3-dimethyl-1,3-cyclopentadiene by Method MNDO;pp. 161-165
V.A.Babkin and N.A.Azaryan
(Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

24. Research of geometrical and electronic structure of molecule
2-methyl-1,3-cyclopentadiene by method MNDO;pp. 167-171
(V.A.Babkin, N.A.Azaryan,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

25. Research of geometrical and electronic structure of molecule
2,3-dimethyl-1,3-cyclopenadiene by method AB INITIO;pp. 173-177
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

26. Research of geometrical and electronic structure of molecule
1,3-dimethyl-1,3-cyclopenadiene by method AB INITIO;pp. 179-183
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept. Michailovka,Russia)

27. Research of geometrical and electronic structure of molecule
2-methyl-1,3-cyclopenadiene by method AB INITIO;pp. 185-189
(V.A.Babkin, D.S.Andreev, Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

IX. Compound with small cyclies

28. Research of geometrical and electronic structure of molecule
2,4-spiroheptane by method MNDO;pp. 193-197
(V.A.Babkin, S.M.Shamin,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

29.Research of Geometrical and Electronic Structure of molecule spiropentane by method MNDO;pp. 199-203
(V.A.Babkin, S.M.Shamin,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

30. Research of geometrical and electronic structure of molecule
1-methylbicyclo[6, 1, 0] nonane by method MNDO;pp. 205-209
(V.A.Babkin, S.M.Shamin,Volgograd State Architect-Build University Sebrykov Dept.,Michailkova,Russia)

31. Research of geometrical and electronic structure of molecule
2,6-spirononane by method AB INITIO;pp. 211-216
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka, Russia)

32. Research of geometrical and electronic structure of molecule
2,5-spirooctane by method AB INITIO;pp. 217-221
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

33. Research of geometrical and electronic structure of molecule
1-methylbicyclo[6,1,0]nonane by method AB INITIO;pp. 223-227
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

34. Research of geometrical and electronic structure of molecule
1-methylbicyclo[6,1,0]octane by method AB INITIO;pp. 229-233
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

35. Research of geometrical and electronic structure of molecule
3-methylbicyclo[4,1,0]heptane by method AB INITIO;pp. 235-239
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

36. Research of geometrical and electronic structure of molecule
2-methylbicyclo[4,1,0]heptane by method AB INITIO;pp. 241-245
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University,Sebrykov Dept.,Michailovka,Russia)

37. Research of geometrical and electronic structure of molecule
8,8-dichlorinebicyclo[5,1,0]octane by method AB INITIO;pp. 247-251
(V.A.Babkin, D.S.Andreev,Volgograd State Architecty-Build University SebrykovDept.,Michailovka,Russia)

X. Styrene and its derivations

38. Research of geometrical and electronic structure of molecule
para-methylstyrene by method MNDO;pp. 255-259
(V.A.Babkin, E.„@.Kologrivko,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

39. Research of geometrical and electronic structure of molecule
styrene by method MNDO;pp. 261-265
(V.A.Babkin, E.A..Kologrivko,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

40. Research of geometrical and electronic structure of molecule
2,5-dichlorostyrene by method MNDO;pp. 267-271
(V.A.Babkin, „K.S.„Medvedeva,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

41. Research of geometrical and electronic structure of molecule
3,4-dichlorostyrene by method MNDO;pp. 273-277
(V.A.Babkin, „K.S.„Medvedeva,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

42. Research of geometrical and electronic structure of molecule
meta -chlorostyrene by method MNDO;pp. 279-283
(V.A.Babkin, „K.S.„Medvedeva,Vogograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

43. Research of geometrical and electronic structure of molecule
Orto-chlorostyrene by method MNDO;pp. 285-289
(V.A.Babkin, „K.S.„Medvedeva,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

44. Research of geometrical and electronic structure of molecule
para-chlorostyrene by method MNDO;pp. 291-295
(V.„A.Babkin, „K.S.„Medvedeva,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

45. Research of geometrical and electronic structure of molecule
2-isopropyl-5-methylstyrene by method AB INITIO;pp. 297-301
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

46. Research of geometrical and electronic structure of molecule
5-isopropyl-2-methylstyrene by method AB INITIO;pp. 303-307
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

47. Research of geometrical and electronic structure of molecule
2,4-dimethylstyrene by method AB INITIO;pp. 309-313
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

48. Research of geometrical and electronic structure of molecule
„€-isopropylstyrene by method AB INITIO;pp. 315-319
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

49. Research of geometrical and electronic structure of molecule
„€-methylstyrene by method AB INITIO;pp.321-325
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

50. Research of geometrical and electronic structure of molecule
p-tret-butylstyrene by method AB INITIO;pp. 327-331
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

51. Research of geometrical and electronic structure of molecule
2-methyl-4-methoxy-5-isopropylstyrene by method AB INITIO;pp. 333-338
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia

52. Research of geometrical and electronic structure of Molecule
ƒŸ,P-Dimethylstyrene By Method AB INITIO;pp. 339-344
(V.A.Babkin, D.S.Andreev,Volgograd State Architect University Sebrykov Dept.,Michailovka,Russia)

XI. Indene and its derivations

53. Research of geometrical and electronic structure of molecule
4,7-dimethylindene by method MNDO;pp. 347-351
(V.„@.Babkin, D.„M.Kolmak)

54. Research of geometrical and electronic structure of molecule
2-methylindene by method MNDO;pp.353-357
(V.A.Babkin, D.„M.Kolmak,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

55. Research of geometrical and electronic structure of molecule
1-methylindene by method MNDO;pp. 359-363
(V.A.Babkin, D.„M.Kolmak,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

56. Research of geometrical and electronic structure of molecule
indene by method MNDO;pp. 365-369
(V.A.Babkin, D.„M.Kolmak,Volograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

57. Research of geometrical and electronic structure of molecule
1,3-diphenylindene by method MNDO;pp. 371-375
(V.A.Babkin, „K.N.Sadukov, Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

58. Research of geometrical and electronic structure of molecule
1-phenylindene by method MNDO;pp. 377-381
(V.„A.Babkin, „K.N.Sadukov,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

59. Research of geometrical and electronic structure of molecule
5-vinylindene by method MNDO;pp. 383-387
(V.A.Babkin, „K.N.Sadukov,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

60. Research of geometrical and electronic structure of molecule
7-methylindene by method AB INITIO;pp. 389-393
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

61. Research of geometrical and electronic structure of molecule
6-methylindene by method AB INITIO;pp. 395-399
(V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

62. Research of geometrical and electronic structure of molecule
5-methylindene by method AB INITIO;pp. 401-405
(V.„A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia )

63. Research of geometrical and electronic structure of molecule
3-methylindene by method AB INITIO;pp. 407-411
9V.A.Babkin, D.S.Andreev,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

XII. Aromatic olefins

64. Research of geometrical and electronic structure of molecule
O-methoxyallylbenzol by method MNDO;pp. 415-419
(V.„A.Babkin, D.V.Jukov,Volgograd State Architect-Build niversity Sebrykov Dept.,Michailovka,Russia)

65. Research of geometrical and electronic structure of molecule
p-methoxyallylbenzol by method MNDO;pp. 421-425
(V.A.Babkin, D.V.Jukov,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

66. Research of geometrical and electronic structure of molecule
3-phenylbutene-1 by method MNDO;pp. 427-431
(V.„A.Babkin, D.V.Jukov, E.S.Titova,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

67. Research of geometrical and electronic structure of molecule
allyltoluene by method MNDO;pp. 433-437
(V.A.Babkin, D.V.Jukov, E.S.Titova,Volgograd State Architect-Build University Sebrykov Dept.,Michailovka,Russia)

Index

   Series:
      Nanotechnology Science and Technology
      Chemistry Research and Applications
   Binding: Hardcover
   Pub. Date: 2012
   Pages: 7 x 10 (NBC - C) 442pp.
   ISBN: 978-1-61470-885-8
   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 6