Theoretical studies on bond dissociation energies for some aliphatic alcohol compounds by density functional theory and CBS-Q method

Journal of Theoretical and Computational Chemistry

Volumn 10, Issue 2, 2011, Pages 179-189

  Li, Xiao Hong ^a   Yin, Geng Xin ^a   Zhang, Xian Zhou ^b  

^a HENAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b HENAN NORMAL UNIVERSITY   (China)

Author keywords

Aliphatic alcohol compounds; Bond dissociation energy; CBS Q method; Density functional theory

Indexed keywords

EID: 84885630213     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0219633611006335     Document Type: Article

References (36)

1. Ehrley W, Butz R, Mantl S, Surf Sci 248:193, 1991.
2. Eng J Jr et al., J Chem Phys 106:9889, 1997.
3. Casaletto M et al., Surf Sci 447:237, 2000.
4. Carbone M et al., Surf Sci 412:441, 1998
5. Lu X, Zhang Q, Lin M, Phys Chem Chem Phys 3:2156, 2001.
6. Kato T, Kang S, Xu X, Yamabe T, J Phys Chem B 105:10340, 2001.
7. Casaletto MP et al., Surf Sci 505:251, 2002.
8. Silvestrelli P, Surf Sci 552:17, 2004.
9. Zhang L, Carman A, Casey S, J Phys Chem B 107:8424, 2003.
10. Lieber CS, Clin Chim Acta 257:59, 1997.
11. Tephly TR, Life Sci 48:1031, 1991.
12. Earle Plyler K, J Res Nat Bureau Standards 48:281, 1952.
13. Zhitneva GP, Markina IA, Pshezhetskii SA, Laser Chem 8:259, 1988.
14. Albert Won MS, Irene Oh BS, Mark Liao BS et al., Anesth Analg 102:1419, 2006.
15. Delchev Vassil B, Shterev Ivan G, Mikosch H, Kochev Nikolay T, J Mol Model 13:1001, 2007.
16. Skrzydlewska E, Roszkowska A, Moniuszko-Jakoniuk J, Polish J Environ Stud 8:251, 1999.
17. Pedley JB, Naylor RD, Kirby PS, Thermochemical Data of Organic Compounds, 2nd edn., New York, Chapman and Hall, 1986.
18. Jursic BS, J Mol Struct (Theochem) 366:103, 1996.
19. Yong F, Wang JT, Liu L, Guo Q-X, J Phys Org Chem 16:883, 2003.
20. Frisch MJ et al., Gaussian 03, Revision B.02, Pittsburgh, PA, Gaussian Inc., 2003.
21. Becke AD, J Chem Phys 98:5648, 1993.
22. Lee C, Yang W, Parr RG, Phys Rev B 37:785, 1988.
23. Miehlich B, Savin A, Stoll H, Preuss H, Chem Phys Lett 200:200, 1989.
24. Perdew JP, Wang Y, Phys Rev B 45:13244, 1992.
25. Perdew JP, Phys Rev B 33:8822, 1986.
26. Perdew JP, Burke K, Ernzerhof M, Phys Rev Lett 78:1396, 1997.
27. Li XH, Tang ZX, Abraham Jalbout F, Zhang XZ, Heng CXL, J Theor Comput Chem 7(5):943, 2008.
28. Weast RC, Astle MJ, Beyer WH, CRC Handbook of Chemistry and Physics, 67th edn., Boca Raton, Florida, CRC Press, Inc., 1986, B377.
29. Filatov Michael J, Gritsenko Oleg V, Zhidomirov George M, Theor Chim Acta 77:211, 1987.
30. Luo YR, Handbook of Bond Dissociation Energies in Organic Compounds, Boca Raton, CRC Press, 2003.
31. Jursic BS, J Mol Struct (Theochem) 422:253, 1998.
32. Li XH et al., J Mol Struct (Theochem) 854:76, 2008.
33. Li XH et al., J Mol Struct (Theochem) 821:47, 2007.
34. Li XH et al., Chinese J Struct Chem 26:1481, 2007.
35. Frenking G et al., Reviews in Computational Chemistry, Lipkowitz KB, Boyd DB (eds.), New York, VCH, 1996.
36. Dapprich S, Pidun U, Ehlersl AW, Frenking G, Chem Phys Lett 242:521, 1995.