Density functional theory study on isomerization reactions of pyridazine derivatives bearing N,N-dialkylaminoethyl group

International Journal of Quantum Chemistry

Volumn 98, Issue 6, 2004, Pages 515-521

  Zhou, Ziyan ^a,b   Pan, Xiumei ^a   Wu, Xue ^b   Su, Zhongmin ^a   Kan, Yuhe ^a,b   Xie, Yuzhong ^b  

^a NORTHEAST NORMAL UNIVERSITY   (China)

^b YANBIAN UNIVERSITY   (China)

Author keywords

DFT; Isomerization reaction; Pyridazine derivative; Transition state

Indexed keywords

ACTIVATION ENERGY; DERIVATIVES; HEATING; ISOMERIZATION; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; PROTONS; SUBSTITUTION REACTIONS;

DFT; ISOMERIZATION REACTIONS; PYRIDAZINE DERIVATIVES; TRANSITION STATES;

ORGANIC COMPOUNDS;

EID: 2942590946     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20084     Document Type: Article

References (15)

1. Heinisch, G.; Kopelent, H. Progress in Medicinal Chemistry; Elsevier: Amsterdam, 1992, 29, 141.
2. Fatima, A.; Y. A. E. Osama, J Heterocydic Chem 2000, 11-12, 1617.
3. Draper, T. L.; Bailey, T. R. J Org Chem 1995, 60, 748.
4. Zou, X.-J.; Jin, G.-Y.; Yang, Z. Appl Chem 2001, 18, 599.
5. Ren, K.-T.; Song, H.-H.; Yang, X.-F.; Yang, H.-Z. Chem J Chin Univ 2000, 21, 1840.
6. Liu, T.-q.; Zhou, Y.-b. Org Chem 2000, 20, 758.
7. Zhou, Z.-y.; Su, Z.-M.; Wu, X.; Tian, G.-R.; Quan, J.; Zheng, M.-K. Chem Res Chin Univ 2002.
8. Zhou, Z.-y.; Wu, X.; Su, Z.-M.; Tian, G.-R.; Xie, Y.-Z. J Mol Sci 2002, 18, 137 [in Chinese].
9. Wiberg, K. B.; Shryne, T. M.; Kinner, R. R. J Am Chem Soc 1957, 79, 316.
10. Wang, Y.-G.; Sun, C.-J.; Bian, W.-S.; Deng, C.-H. Chem Res Chin Univ 2000, 16, 136.
11. Wang, S.-F.; Feng, J.-K.; Sun, C.-C.; Gao, Z.; Kong, F.-A. Chem J Chin Univ 2002, 23, 263.
12. Hay, P. J.; Wadt, W. R. J Chem Phys 1985, 82, 270.
13. Pan, X. M.; Wang, R. S.; Su, Z. M.; Tyrrell, J. Chem J Chin Univ 2001, 22, 2077-2080.
14. Pan, X. M.; Ma, J. C.; Fu, Q.; Cheng, C.; Wang, R. S. J Mol Sci 2002, 18, 8-13 [in Chinese].
15. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J Chem Phys 1971, 54, 724.