The driving forces for distorting NBA-like species away from their planar geometries

Journal of Molecular Structure: THEOCHEM

Volumn 682, Issue 1-3, 2004, Pages 37-46

  Xu, Hong ^a   Yu, Zhong Heng ^a  

^a INSTITUTE OF CHEMISTRY   (China)

Author keywords

Conformation; Driving force for distorting NBA like species; Morokuma energy partition; NBO; Resonance effect

Indexed keywords

ANILINE DERIVATIVE; BENZYLIDENE DERIVATIVE; HYDROXIDE; N BENZYLIDENEANILINE; NITROGEN DIOXIDE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL BOND; CONFORMATIONAL TRANSITION; CORRELATION ANALYSIS; ELECTRONICS; ENERGY RESOURCE; FORCE; FRAGMENTATION REACTION; GEOMETRY; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MECHANICS; PARTITION COEFFICIENT; POSITRON EMISSION TOMOGRAPHY; REACTION ANALYSIS; ROTATION; STRUCTURE ANALYSIS;

EID: 4344560495     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.04.055     Document Type: Article

References (51)

1. Streitweiser A., Heathcock C.H. Introduction to Organic Chemistry. 1985;Macmillan Publishing Company, New York
2. Neckers D., Doyle M.P. Organic Chemistry. 1977;Wiley, New York
3. March J. Advanced Organic Chemistry. 1992;Wiley, New York
4. Gould E.S. Mechanism and Structure in Organic Chemistry. 1960;Holt-Dryden Book Henry Holt and Company, New York
5. Yu Z.H., Peng X.Q. J. Phys. Chem. A. 105:2001;8541
6. Yu Z.H., Li L.T., Fu W., Li L.P. J. Phys. Chem. A. 102:1998;2016
7. Zamir S., Bernstein J., Loffe A., Brunovll J., Kolonits M., Hargittai I. J. Chem. Soc., Perkin Trans. 2. 1994;895. and references cited therein
8. Curtis R.D., Penner G.H., Power W., Wasylishen R.E. J. Phys. Chem. 94:1990;400
9. Han S.Y., Inone H., Terada T., Kamoda S., Sabur Y., Sekimata K., Saito T., Kobayashi M., Shinozak K., Yashida S., Asami T. Z. Enzym. Inhib. Med. CH. 18:2003;279
10. Scott J., Asami M., Tanaka K. New J. Chem. 26:2002;11822
11. Montalvo-Gonzalez R., Ariza-Castolo A. J. Mol. Struct. 655:2003;375
12. Skrabal P., Steiger J., Zollinger H. Helv. Chim. Acta. 58:1975;800
13. Bernstein J., Anderson T.E., Eckhardt C.J. J. Am. Chem. Soc. 101:1979;541
14. Patnaik L.N., Das S. Int. J. Quantum Chem. 27:1985;135
15. Akaba R., Tokumaru K., Kobayashi T. Bull. Chem. Soc. Jpn. 53:1980;1993
16. Akaba R., Sakuragi H., Tokumaru K. Bull. Chem. Soc. Jpn. 58:1985;1186
17. Burgi H.B., Dunitz J.D. Helv. Chim. Acta. 54:1971;1255
18. Choi C.H., Kertesz M. J. Phys. Chem. A. 101:1997;3823
19. Kuze N., Ebizuka M., Fujiwara H., Takeuchi H., Egawa T., Konaka S. J. Phys. Chem. A. 102:1998;2080
20. Müller M., Hohlneicher G. J. Am. Chem. Soc. 112:1990;1273
21. Kendrick J. J. Chem. Soc. Faraday Trans. 86:1990;3995
22. Traetteberg M., Hilmo I., Hagen K. J. Mol. Struct. 39:1977;231
23. Traetteberg M., Frantsen E.B., Mijlhoff F.C., Hoekstra A. J. Mol. Struct. 26:1975;57
24. Nakai H., Shiro M., Ezumi K., Sakata S., Kubota T. Acta Crystallogr. B32:1976;1827
25. Glendening E.D., Badenhoop J.K., Reed A.E., Carpenter J.A., Bohmann J.A., Morales C.M., Weihold F. NBO 5.0. 2001;Theoretical Chemistry Institute, University of Wisconsin, Madision
26. Kitaura K., Morokuma K. Int. J. Quantum Chem. 10:1976;325
27. Epiotis N.D., Cherry W.R., Shaik S., Yates R., Bernardi F. Topics in Current Chemistry. vol. 70:1977;Springer, New York
28. Yu Z.H., Xuan Z.Q., Wang T.X., Yu H.M. J. Phys. Chem. A. 104:2000;1736
29. Yu Z.H., Xuan Z.Q. THEOCHEM. 488:1999;101
30. Yu Z.H. Comput. Chem. 18:1994;95
31. Yu Z.H. Int. J. Quantum Chem. 55:1995;485
32. Burgi H.B., Dunitz J.D. Helv. Chim. Acta. 53:1970;1747
33. Traetteberg M., Hilmo L., Abraham R.J., Ljunggren S. J. Mol. Struct. 48:1978;395
34. Bally T., Haselbach E., Lanyiova S., Marschne F., Rossi M. Helv. Chim. Acta. 59:1976;486
35. Ebara N. B Chem. Soc. Jpn. 34:1961;1151
36. Meunier-Piret J., Germain G., Declercq J.P., Meerssche M.V. Bull. Soc. Chim. Belg. 91:1982;89
37. Meunier-Piret J., Germain G., Declercq J.P., Meerssche M.V. Bull. Soc. Chim. Belg. 91:1982;93
38. Meunier-Piret J., Piret P., Germain G., Meerssche M.V. Bull. Soc. Chim. Belg. 81:1972;533
39. Clegg W., Elsegood M.R.J., Heath S.L., Houlton A., Shipman M.A. Acta Crystallogr. C52:1996;2548
40. Nakai H., Ezumi K., Shiro M. Acta Crystallogr. B37:1981;193
41. Yang Q.C., Tang Y.Q., Yang W.J., Chen H.Y. Acta Crystallogr. C54:1998;1532
42. Destro D.A., Gavezzotti A., Simonetta M. Acta Crystallogr. B34:1978;2867
43. Bregman J., Leiserowitz L., Schmidt G.M.J. Topochemistry. 1964;2068
44. Bregman J., Leiserowitz L., Osaki K. Topochemistry. 1964;2086
45. Elerman Y., Elmall A. Acta Crystallogr. C51:1995;2344
46. Mukherjee A.K., De R.L., Ranerjee I., Samanta C., Nayak N.P. Acta Crystallogr. C55:1999;407
47. Kwiatkowski M., Kwiatkowski E., Olechnowicz A., Kosciuzko-Panek B., Ho D.M. Polish J. Chem. 68:1994;85
48. Zhang D.C. Acta Crystallogr. C58:2002;351
49. Surma K., Jaskolski M., Kosturkiewicz Z. Acta Crystallogr. C44:1988;1031
50. Guo Y.S., Yu Z.H. Acta Chim. Sinica. 60:2002;228
51. Gunduz T., Gunduz N., Kilic E., Atakol O. Anal. Chim. Acta. 249:1991;427