Studies on the reactions BrNCX→BrXCN (X=O, S, Se)

Journal of Molecular Structure: THEOCHEM

Volumn 684, Issue 1-3, 2004, Pages 103-110

  Zeng, Yanli ^a,b   Meng, Lingpeng ^a   Zheng, Shijun ^a,b  

^a HEBEI NORMAL UNIVERSITY   (China)

^b INSTITUTE OF GEOLOGY AND GEOPHYSICS   (China)

Author keywords

Bromine isocyanate; Bromine selenocyanate; Bromine thiocyanate; Structure transition state; Topological analysis of electronic density

Indexed keywords

BROMINE DERIVATIVE; CYANIDE; SELENIUM; SULFUR;

ARTICLE; CHEMICAL BOND; CHEMICAL REACTION; CHEMICAL REACTION KINETICS; CHEMICAL STRUCTURE; STRUCTURE ANALYSIS;

EID: 5444245823     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.06.043     Document Type: Article

References (19)

1. P. Popelier Atoms in Molecules-An Introduction 2000 UMIST Manchester, UK
2. Y. Tal, R.F.W. Bader, and T.T. Nguyen-Dang J. Chem. Phys. 74 1981 5162
3. X.H. Cai, L.P. Meng, and S.J. Zheng Chem. Appl. Res. 2 1990 91
4. Q.M. Li, and X.Y. Fu Acta Physico-Chim. Sinica 8 1992 724
5. S.J. Zheng, L.P. Meng, X.H. Cai, Z.F. Xu, and X.Y. Fu J. Comp. Chem. 18 1997 1167
6. Y.L. Zeng, L.P. Meng, and S.J. Zheng Acta Chim. Sinica 59 1 2001 56
7. Y.L. Zeng, Master thesis, Hebei Normal University, Shijiazhuang, PR China, 2000.
8. D.C. Frost, H.W. Kroto, C.A. McDowell, and N.P.C. Westwood J. Electron Spectrosc. Relat. Phenom. 11 1977 147
9. D.C. Frost, C.B. MacDonald, C.A. McDowell, and N.P.C. Westwood Chem. Phys. 47 1980 111
10. Y.M. Li, Z.M. Qiao, Q. Sun, J.C. Zhao, H.Y. Li, and D.X. Wang Inorg. Chem. 42 25 2003 8846
11. G. Jonkers, O. Grabandt, R. Mooyman, and C.A. de Lange J. Electron Spectrosc. Relat. Phenom. 26 1982 147
12. D.C. Frost, C.B. MacDonald, C.A. McDowell, and N.P.C. Westwood J. Am. Chem. Soc. 47 1980 111
13. H. Leung, R.J. Suffolk, and J.D. Watts Chem. Phys. 109 1986 289
14. G. Jonkers, R. Mooyman, and C.A. de Lange Mol. Phys. 43 1981 655
15. K. Ishida, K. Morokuma, and A. Komornicki J. Chem. Phys. 66 1977 2153
16. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, gaussian 98, revision A.3; Gaussian, Inc., Pittsburgh, PA, 1998.
17. S.J. Zheng, X.H. Cai, and L.P. Meng QCPE Bul. 15 2 1995 25
18. R.F.W. Bader Atoms in Molecules - A Quantum Theory 1990 Oxford University Press Oxford (ISBN: 0198558651)
19. R.F.W. Bader Chem. Rev. 91 5 1991 893