Semilocalized approach to investigation of chemical reactivity

International Journal of Quantum Chemistry

Volumn 94, Issue 6, 2003, Pages 302-316

  Gineityte, V ^a  

^a VILNIUS UNIVERSITY   (Lithuania)

Author keywords

Chemical reactivity; Electron density distribution; Intermolecular interaction; One electron density matrix; Reaction center

Indexed keywords

CARRIER CONCENTRATION; HAMILTONIANS; MATRIX ALGEBRA; MOLECULES; PERTURBATION TECHNIQUES;

DELOCALIZED MOLECULAR ORBITALS; ELECTRON DENSITY REDISTRIBUTIONS; INTERMOLECULAR INTERACTION ENERGY; ONE ELECTRON DENSITY MATRIX;

CHEMICAL REACTIONS;

EID: 0141502344     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10704     Document Type: Article

References (56)

1. Klopman, G., ed. Chemical Reactivity and Reaction Paths; John Wiley & Sons: New York, 1974.
2. March, J. Advanced Organic Chemistry, Reactions, Mechanisms and Structure; Wley Interscience: New York, 1985.
3. Carroll, F. A. Perspectives on Structure and Mechanism in Organic Chemistry; Brooks/Cole: Pacific Grove, CA, 1998.
4. Becker, H. G. O. Einfürung in die Elektronentheorie Organisch Chemischen Reaktionen; Deutscher Verlag der Wissenschaften: Berlin, 1974.
5. Edenborough, M. Organic Reaction Mechanisms. A Step by Step Approach; Taylor and Francies: London, 1999.
6. Dnieprovskii, A. S.; Temnikova, T. I. Theoretical Fundamentals of Organic Chemistry; Khimia: Leningrad, 1991 (in Russian).
7. Vasiljeva, M. V. Theoretical Introduction into Organic Synthesis; Prosveshtchenie: Moscow, 1976 (in Russian).
8. Pauling, L.; Wheland, G. W. J Chem Phys 1933, 1, 362.
9. Ri, T.; Eyring, H. J Chem Phys 1940, 8, 433.
10. Pullman, A.; Pullman, B. Experientia 1946, 2, 364.
11. Dewar, M. J. S. Trans Faraday Soc 1946, 42, 764.
12. Coulson, C. A. Discuss Faraday Soc 1947, 2, 9.
13. Coulson, C. A.; Longuet-Higgins, H. C. Proc Roy Soc Lond 1947, A191, 39
14. Coulson, C. A.; Longuet-Higgins, H. C. Proc Roy Soc Lond 1947, A191, 16.
15. Wheland, G. W. J Am Chem Soc 1942, 64, 900.
16. Dewar, M. J. S. J Am Chem Soc 1952, 74, 3357.
17. Fukui, K.; Yonezawa, T.; Shingu, H. J Chem Phys 1952, 20, 722.
18. Mulliken, R. S. J Am Chem Soc 1952, 74, 811.
19. Brown, R. D. J Chem Soc 1959, 2232.
20. Fukui, K., Fujimoto, H. Bull Chem Soc Jpn 1968, 41, 1989
21. Fukui, K.; Fujimoto, H. Bull Chem Soc Jpn 1969, 42, 3399.
22. Fujimoto, H.; Yamabe, S.; Fukui, K. Bull Chem Soc Jpn 1971, 44, 2936.
23. Fukui, K. Acc Chem Res 1971, 4, 57.
24. Fukui, K. Angew Chem Int Ed 1982, 21, 801.
25. Klopman, G.; Hudson, R. F. Theor Chim Acta 1967, 8, 165.
26. Klopman, G. J Am Chem Soc 1968, 90, 223.
27. Salem, L. J Am Chem Soc 1968, 90, 543, 553.
28. Devaquet, A.; Salem, L. J Am Chem Soc 1969, 91, 3793.
29. Devaquet, A. Mol Phys 1970, 18, 233.
30. Sustman, R.; Binch, G. Mol Phys 1971, 20, 1, 9.
31. Dewar, M. J. S.; Dougherty, R. C. The PMO Theory of Organic Chemistry; Plenum Press: New York, 1975.
32. Tedder, J. M.; Nechvatal, A. Pictorial Orbital Theory; Pitman: London, 1985.
33. Zhidomirov, G. M.; Bagaturiants, A. A.; Abronin, I. A. Applied Quantum Chemistry. Calculations of Chemical Reactivity and Mechanisms of Reactions; Khimia: Moscow, 1979 (in Russian).
34. Basilevskii, M. V. The MO Method and Reactivity of Organic Compounds; Khimia: Moscow, 1969 (in Russian).
35. Fleming, I. Frontier Orbitals and Organic Chemical Reactions; Wiley: Chichester, UK, 1976.
36. Traven, V. F. Electronic Structure and Properties of Organic Compounds; Khimia: Moscow, 1989 (in Russian).
37. Gineityte, V. J Mol Struct Theochem 2002, 585, 15.
38. Gineityte, V. J Mol Struct Theochem 1995, 343, 183.
39. Gineityte, V. J Mol Struct Theochem 1998, 430, 97.
40. Gineityte, V. J Mol Struct Theochem 1998, 434, 43.
41. Gineityte, V. Int J Quantum Chem 1998, 68, 119.
42. Gineityte, V. J Mol Struct Theochem 1999, 487, 231.
43. Gineityte, V. J Mol Struct Theochem 2000, 507, 253.
44. Gineityte, V. Int J Quantum Chem 2000, 77, 534.
45. Gineityte, V. J Mol Struct Theochem 2001, 546, 107.
46. Gineityte, V. J Mol Struct Theochem 2001, 541, 1.
47. Gineityte, V. J Mol Struct Theochem 2000, 532, 257.
48. Zahradnik, R.; Polak, R. Elements of Quantum Chemistry; Plenum Press: New York, 1980.
49. Gineityte, V. Int J Quantum Chem 1999, 72, 559.
50. Gineityte, V. J Mol Struct Theochem 1999, 465, 183.
51. Gineityte, V. J Mol Struct Theochem 2002, 588, 99.
52. Daudey, J. P. Chem Phys Lett 1974, 24, 574.
53. Mayer, I. Chem Phys Lett 1982, 89, 390.
54. Surján, P. R.; Mayer, I.; Kertész, M. J Chem Phys 1982, 77, 2454.
55. Mayer, I.; Surján, P. R. J Chem Phys 1984, 80, 5649.
56. Chalvet, O., ed. Localization and Delocalization in Quantum Chemistry, Atoms and Molecules in the Ground State, vol. 1; Reidel: Dordrecht, The Netherlands, 1975.