Studies of thiazide compounds in terms of density functional theory

International Journal of Quantum Chemistry

Volumn 91, Issue 3 SPEC, 2003, Pages 339-349

  Latosinska J N ^a  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

DFT; Electronic structure; HOMO; LUMO; Thiazides

Indexed keywords

ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; ELECTROSTATICS; HYDROGEN BONDS; MOLECULAR ORIENTATION; PHYSICAL PROPERTIES; PROBABILITY DENSITY FUNCTION;

CHARGE DENSITY; CHEMICAL PROPERTIES; DENSITY FUNCTIONAL THEORY; FREE ELECTRON PAIR; THIAZIDE COMPOUNDS;

ORGANIC COMPOUNDS;

EID: 0037454897     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10404     Document Type: Article

References (31)

1. Sen, K. D., Ed. Coll. Structure and Bonding 80; Springer-Verlag: Berlin, 1993.
2. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
3. Janak, J. F. Phys Rev B 1978, 18, 7165.
4. Dreizler, R. M.; Gross, E. K. U. Density Functional Theory; Springer-Verlag: Berlin, 1990.
5. Baerends, E. J.; Gritsenko, O. V. J Phys Chem A 1997, 101, 5383.
6. Parr, R. G.; Donelly, R. A.; Levy, M.; Palke, W. E. J Chem Phys 1978, 68, 3801.
7. Parr, R. G.; Pearson, R. G. J Am Chem Soc 1983, 105, 7512.
8. Pearson, R. G. Chemical Hardness; Wiley: New York, 1997.
9. Chattaraj, P. K.; Lee, H.; Parr, R. G. Chem Phys Lett 1991, 113, 1855.
10. Parr, R. G.; Chattaraj, P. K. J Am Chem Soc 1991, 113, 1854.
11. Pearson, R. G. Proc Natl Acad Sci USA 1991, 113, 1854.
12. Foster, J. P.; Weinhold, F. J Am Chem Soc 1980, 102, 7211-7218.
13. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem Rev 1988, 88, 899.
14. Latosińska, J. N. Ph.D. thesis. AMU: Poznań, Poland, 1997.
15. Grechishkin, V. S.; Grechishkina, R. V.; Kuprianova, G. S.; Latosińska, J. N.; Nogaj, B. Appl Magnet Reson 1999, 17, 113-118.
16. Latosińska, J.; Kasprzak, J.; Kazimierczuk, Z. J Mol Struct Theochem 2000, 530(1/2), 217-222.
17. Latosińska, J. N. J Mol Struct 2000, 526(1-3), 17-23.
18. Latosińska, J. N.; Koput, J. Phys Chem Chem Phys 2000, 2, 145.
19. Latosińska, J. N. Magnet Reson Chem 2000, 38, 192.
20. Latosińska, J. N. In: Proceedings of the 14th Conference of the International Society of Magnetic Resonance; Rhodes, Greece, 2001; p 194.
21. Cragoe, E. J. Diuretics, Chemistry and Pharmacology, and Medicine; John Wiley & Sons: New York, 1985.
22. Kleeman, A.; Engel, J.; Kutscher, B.; Reichert, D. Pharmaceutical Substances, Syntheses, Patents, Applications; Thieme: Stuttgart, 1999.
23. Dupont, L.; Dideberg, O. Acta Crystallogr B 1972, 28, 2340.
24. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A. Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A., Gaussian 98, revision A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
25. Becke, A. D. J Chem Phys 1993, 98, 5648.
26. Topliss, J. G.; Yudis, M. D. J Med Chem 1972, 15, 4394.
27. Berthod, A.; Carda-Broch, S.; Garcia-Alvarez-Coque, M. C. Anal Chem 1999, 71, 879-888.
28. Yamazaki, M.; Suzuka, T.; Ioto, Y.; Itoh, S.; Kitamura, M.; Ohashi, K.; Takeda, Y.; Kamada, A.; Orita, Y.; Nakahama, H. Chem Pharmacol Bull 1984, 32, 2380-2386.
29. Shinagawa, Y.; Shinagawa, Y. Int J Quantum Chem Quantum Biol Symp 1, 169-178.
30. Wohl, A. Mol Pharmacol 1970, 6, 189.
31. Whol, A. Mol Pharmacol 1970, 6, 195.