C-N bond dissociation energies: An assessment of contemporary DFT methodologies

Journal of Molecular Structure: THEOCHEM

Volumn 961, Issue 1-3, 2010, Pages 97-100

  Qi, Cai ^a   Lin, Qiu Han ^a   Li, Ya Yu ^a   Pang, Si Ping ^a   Zhang, Ru Bo ^a  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Bond dissociation energies (BDE); C CN bond; CBS QB3; DFT evaluation

Indexed keywords

EID: 78149411525     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2010.09.005     Document Type: Article

References (36)

1. Huynh M.H.V., Hiskey M.A., Hartline E.L., Montoya D.P., Gilardi R. Angew. Chem.-Int. Edit. 2004, 43:4924.
2. Song X.S., Cheng X.L., Yang X.D., He B. Propellants Explos. Pyrotech. 2006, 31:306.
3. Blanksby S.J., Ellison G.B. Acc. Chem. Res. 2003, 36:255.
4. Larson C., Ji Y., Samartzis P.C., Quinto-Hernandez A., Lin J.J.M., Ching T.T., Chaudhuri C., Lee S.H., Wodtke A.M. J. Phys. Chem. A 2008, 112:1105.
5. Klima R.F., Jadhav A.V., Singh P.N.D., Chang M.X., Vanos C., Sankaranarayanan J., Vu M., Ibrahim N., Ross E., McCloskey S., Murthy R.S., Krause J.A., Ault B.S., Gudmundsdottir A.D. J. Org. Chem. 2007, 72:6372.
6. Grant D.J., Matus M.H., Switzer J.R., Dixon D.A., Francisco J.S., Christe K.O. J. Phys. Chem. A 2008, 112:3145.
7. Hayes C.J., Hadad C.M. J. Phys. Chem. A 2009, 113:12370.
8. Fukaya H., Ono T., Abe T. J. Phys. Chem. A 2001, 105:7401.
9. Gomes J.R.B. J. Phys. Chem. A 2009, 113:1628.
10. Li M.J., Liu L., Fu Y., Guo Q.X. J. Phys. Chem. B 2005, 109:13818.
11. Baciu C., Gauld J.W. J. Phys. Chem. A 2003, 107:9946.
12. do Couto P.C., Cabral B.J.C., Simoes J.A.M. Chem. Phys. Lett. 2006, 421:504.
13. Zhao Y., Truhlar D.G. Acc. Chem. Res. 2008, 41:157.
14. Sousa S.F., Fernandes P.A., Ramos M.J. J. Phys. Chem. A 2007, 111:10439.
15. Zhao Y., Truhlar D.G. Theor. Chem. Acc. 2008, 120:215.
16. Becke A.D. Phys. Rev. A 1988, 38:3098.
17. Lee C.T., Yang W.T., Parr R.G. Phys. Rev. B 1988, 37:785.
18. Becke A.D. J. Chem. Phys. 1996, 104:1040.
19. Zhao Y., Lynch B.J., Truhlar D.G. J. Phys. Chem. A 2004, 108:2715.
20. Zhao Y., Truhlar D.G. J. Phys. Chem. A 2004, 108:6908.
21. Perdew J.P. Phys. Rev. B 1986, 33:8822.
22. Becke A.D. J. Chem. Phys. 1993, 98:1372.
23. Hamprecht F.A., Cohen A.J., Tozer D.J., Handy N.C. J. Chem. Phys. 1998, 109:6264.
24. Schultz N.E., Zhao Y., Truhlar D.G. J. Phys. Chem. A 2005, 109:11127.
25. Cohen A.J., Handy N.C. Mol. Phys. 2001, 99:607.
26. Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 1997, 78:1396.
27. Xu X., Goddard W.A. PNAS 2004, 101:2673.
28. Lynch B.J., Fast P.L., Harris M., Truhlar D.G. J. Phys. Chem. A 2000, 104:4811.
29. Frisch M.J., Trucks G.W., Schlegel H.B. GAUSSIAN 03, Revision B.01 2003, Gaussian, Inc., Pittsburgh.
30. Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S.J., Windus T.L., Dupuis M., Montgomery J.A. J. Comput. Chem. 1993, 14:1347.
31. Chen H., Cheng X., Ma Z., Su X. J. Mol. Struct.: THEOCHEM 2007, 807:43.
32. Zhao Y., Truhlar D.G. J. Phys. Chem. A 2008, 112:1095.
33. Pepkin V.I., Matyushin Y.N., Khisamutdinov G.K., Slovetskii V.I., Fainzilberg A.A. Khim. Fiz. 1993, 12:1399.
34. L.M. Kostikova, E.A. Miroshnichenko, J.O. Inozemtcev, Y.N. Matyushin, Efficient energies of interaction of functional groups and energies of dissociation bonds in alkylnitrates, Inter Ann Conf of ICT, 32nd, 2001, p. 1.
35. Pedley J.B., Naylor R.D., Kirby S.P. Thermochemical Data of Organic Compounds 1986, Chapman and Hall, New York. second ed.
36. Chen E.C.M., Chen E.S. Int. J. Ion Mobility. Spectrom. 2002, 5:11.