A theoretical study on the proton transfer in 2-hydroxy pyridine

Acta Physico - Chimica Sinica

Volumn 18, Issue 9, 2002, Pages 802-807

  Chen, Wen Kai ^a   Xu, Jiao ^a   Zhang, Yong Fan ^a   Zhou, Li Xin ^a   Li, Jun Qian ^a  

^a FUZHOU UNIVERSITY   (China)

Author keywords

2 hydroxy pyridine; Activation energy; Density functional theory; Quantum chemistry; Tautomerism

Indexed keywords

2 HYDROXYPYRIDINE; 2(1H) PYRIDONE; DIMER; PYRIDINE DERIVATIVE; PYRIDONE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL REACTION; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; DOUBLE PROTON TRANSFER; HYDROGEN BOND; HYDROXYLATION; INTERMOLECULAR PROTON TRANSFER; INTRAMOLECULAR PROTON TRANSFER; ISOMERISM; MOLECULAR PHYSICS; PROTON TRANSPORT; QUANTUM CHEMISTRY; THEORETICAL STUDY; THEORY; VIBRATION; WATER ASSISTED INTERMOLECULAR TRANSFER;

EID: 0036756107     PISSN: 10006818     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (30)

1. Kwiatkowski J S, Barlett R J, Person W B. J. Am. Chem. Soc., 1988, 110: 2353
2. Yen S J, Ho J J. J. Phys. Chem. A, 2000, 104: 8551
3. Nguyen K A, Gordon M S, Truhlar D G. J. Am. Chem. Soc., 1991, 113: 1596
4. Kong DX, Chen DZ, Zhang HY. Chinese J. Struct. Chem. 2000, 19(6): 449
5. Chou P T, Wei C Y. J. Phys. Chem. B, 1997, 101: 9119
6. Leach A R. Molecular Modelling: The Principles and Applications. London: Addison Wesley Longman Press, 1996: 194
7. Tian S X, Zhang C F, Zhang Z J, Chen X J, Xu K Z. Chem. Phys., 1999, 242: 217
8. Gorb L, Leszczynski J. J. Am. Chem. Soc., 1998, 120: 5024
9. Person W B, Szczepaniak K, Szczesniak M, Kwiatkowski J S, Hermandez L, Czeminski R. J. Mol. Struct., 1989, 194: 239
10. Li YH, Hong SG, Feng WL, Lei M. Acta Phys. -Chim. Sin., 2000, 16(11): 992
11. Hou RB, Chen ZD, Yi XH, Bian J, Xu GX. Sci. in China (Ser. B), 2001, 31(1): 6
12. Krebs C, Hoffman H J, Kohler H J, Weiss C. Chem. Phys. Lett., 1980, 69: 537
13. Lee C, Yang W, Parr RG. Phys. Rev. B, 1988, 37: 785
14. Becke A D. J. Chem. Phys., 1993, 98: 5648
15. Schlegel H B. J. Comp. Chem., 1982, 3: 214
16. Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb MA, Cheeseman J R, Zakrzewski V G, Montgomery J A, Stratmann Jr 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, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Gonzalez C, 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, Pittsburgh PA: Gaussian, Inc., 1998
17. Morpurgo S, Bossa M, Morpurgo G O. J. Mol. Struct. (Theochem), 1998, 429: 71
18. Barone V, Adamo C. J. Phys. Chem., 1995, 99: 15062
19. Nimlos M R, Kelley D F, Bermstein E R. J. Phys. Chem., 1989, 93: 643
20. Hatherley L D, Brown R D, Godfrey P D, Pierlot A P, Caminati W, Damiani D, Melandri S, Favero L B. J. Phys. Chem., 1993, 97: 46
21. Wong M W, Wiberg KB, Frish M J. J. Am. Chem. Soc., 1992, 114: 1645
22. Porterfield W W. Inorganic Chemistry: A Unified Approach. Massachusetts: Addison-Wesley Press, 1983: 157
23. Foresman J B, Frisch A. Exploring Chemistry with Electronic Structure Methods. 2nd Ed. Pittsburgh: Gaussian, Inc, 1996: 64
24. Brown R S, Tse A, Vederas J C. J. Am. Chem. Soc., 1980, 102: 1174
25. Nowak M J, Lapinski L, Fulara J, Les A, Adamowicz L. J. Phys. Chem., 1992, 96: 1562
26. Dkhissi A, Houben L, Smets J, Adamowicz L, Maes G. J. Mol. Struct., 1999, 484: 215
27. Matyus P, Fuji K, Tanaka K. Tetrahedron, 1994, 50: 2405
28. Kwiatkowski J S, Leszcynski J. J Mol. Struct. (Theochem), 1994, 312: 312
29. Yao ZP, Li QG, Dong TW. Chin. Univ. Chem., 1993, 8(4): 23
30. Kuzuya M, Noguchi A, Okuda T. J. Chem. Soc., Perkin Trans. 2, 1985: 1423