Theoretical studies on heats of formation of pyridine n-oxides using density functional theory and complete basis method

Journal of Theoretical and Computational Chemistry

Volumn 8, Issue 4, 2009, Pages 541-549

  Tang, Zheng Xin ^a   Li, Xiao Hong ^a,b   Zhang, Rui Zhou ^a   Zhang, Xian Zhou ^c  

^a HENAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b SICHUAN UNIVERSITY   (China)

^c HENAN NORMAL UNIVERSITY   (China)

Author keywords

CBS 4M method; Density functional theory; Heat of formation; Pyridine N oxide

Indexed keywords

EID: 70349268241     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0219633609004897     Document Type: Article

References (42)

1. Dixon DA and Smart BE, Chem Eng Commun 98:173, 1990.
2. Pople JA, Luke BT, Frisch MJ et al., J Phys Chem 89:2198, 1985.
3. Sana M, Leroy G, Peeters D et al., J Mol Struct (THEOCHEM) 164:249, 1988.
4. Leroy G, Sana M, Wilante C et al., J Mol Struct (THEOCHEM) 164:251, 1989.
5. Nicolaides A, Rauk A, Glukhotsev MN et al., J Phys Chem 100:17460, 1996.
6. Francisco JS, J Chem Phys 105(8):3338, 1996.
7. Jursic BS, J Mol Struct (THEOCHEM) 391:75, 1997.
8. Curtises LA, Raghavachari K, Redfern PC et al., J Chem Phys 106(3):1063, 1997.
9. Jursic BS, J Chem Phys 106(6):2555, 1997.
10. Jursic BS, J Mol Struct (THEOCHEM) 429:161, 1998.
11. Chen ZX and Xiao HM, J Mol Struct (THEOCHEM) 460:167, 1999.
12. Curtises LA, Raghavachari K, Redfern PC et al., J Chem Phys 106(3):1063, 1997.
13. Hahre WJ, Radom L, Schleyer PVR et al., Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
14. Zhang J and Xiao HM, J Chem Phys 116:10674, 2002.
15. Chen ZX, Xiao JM, Xiao HM et al., J Phys Chem A 103:8062, 1999.
16. Balzarini J, Stevens M, De Clercq E, J Antimicrob Chemother 55:135, 2005.
17. Stevens M, Pannecougue C, De Clercq E et al., Biochem Pharmacol 71:1122, 2006.
18. Ha TK, Theor Chim Acta 43:377, 1977.
19. Ochiai E, Aromatic Amine Oxides, Elsevier, Amsterdam 1977.
20. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Akrzewski ZVG, Montgomery JA, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA, Gaussian 03, Revision B.02, Gaussian Inc.: Pittsburgh PA, 2003.
21. Lee C, Yang W, Parr RG, Phys Rev B 37:785, 1988.
22. Miehlich B, Savin A, Stoll H et al., Chem Phys Lett 200:200, 1989.
23. Perdew JP and Wang Y, Phys Rev B 45:13244, 1992.
24. Perdew JP, Phys Rev B 33:8822, 1986.
25. Perdew JP, Burke K, Ernzerhof M, Phys Rev Lett 77:3865, 1996.
26. Ochterski JW, Petersson GA, Montgomery JA Jr, J Chem Phys 104:2598, 1996.
27. Montgomery JA Jr, Frisch MJ, Ochterski JW et al., J Chem Phys 110:2822, 1999.
28. Montgomery JA Jr, Frisch MJ, Ochterski JW et al., J Chem Phys 112:6532, 2000.
29. Afeefy et al., National Institute of Standards and Technology (NIST) webbook 1997, http://webbook.nist.gov/chemistry.
30. Hehre WJ, Ditchfield R, Radom L et al., J Am Chem Soc 92:4796, 1970.
31. Jalbout AF, Chen H, Whittenburg SL, Appl Phys Letts 81(12):2217, 2002.
32. East ALL and Allen WD, J Chem Phys 99:4638, 1993.
33. Pedley JB, Thermochemical Data and Structures of Organic Compounds, Vol 1, Thermodynamics Research Center, College Station, Texas, 1994.
34. Foresman JB and Frisch A, Exploring Chemistry with Electronic Structure Methods, 2nd ed., Gaussian, Inc, Pittsburgh, 1996.
35. Suradi S, El Saiad N, Plicher G et al., J Chem Thermodyn 14:45, 1982.
36. Bickerton J, Pilcher G, Al-Takhin G, J Chem Thermodyn 16:373, 1984.
37. Riberiro da Silva MDMC, Matos MAR, Vaz MC et al., J Chem Thermodyn 30:869, 1998.
38. Johnson WH, J Res Natl Bur Stand 79A:425, 1975.
39. Riberiro da Silva MDMC, Goncalves JM, Ferreira SCC et al., J Chem Thermodyn 33 :1263, 2001.
40. Laing M, Nicholson C, J S Afr Chem Inst 24:186, 1971.
41. Ulku D, Huddle BP, Morrow JC, Acta Cryst B27:432, 1971.
42. Shahawry AS, Seleim MM, Saleh MS, J Proc Pakistan Acad Sci 25:81, 1988.