Theoretical study of the structure of the CClF2NO and CCl 2FNO molecules in the ground and lowest excited singlet and triplet electronic states

Russian Chemical Bulletin

Volumn 52, Issue 1, 2003, Pages 36-44

  Dolgov, E K ^a   Bataev, V A ^a   Godunov, I A ^a  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

ab initio calculations; Ground and excited electronic states; Internal rotation potentials; Molecular structure; Nitroso compounds; Vibrational frequencies

Indexed keywords

NITROSO DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; ELECTRIC POTENTIAL; GEOMETRY; MATHEMATICAL ANALYSIS; MOLECULE; THEORETICAL MODEL;

EID: 0037282575     PISSN: 10665285     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1022471609740     Document Type: Article

References (16)

1. V. A. Bataev, E. K. Dolgov, and I. A. Godunov, Izv. Akad. Nauk, Ser. Khim., 1999, 1453 [Russ. Chem. Bull., 1999, 48, 1436 (Engl. Transl.)].
2. V. A. Bataev, E. K. Dolgov, and I. A. Godunov, Izv. Akad. Nauk, Ser. Khim., 1999, 1453 [Russ. Chem. Bull., 1999, 48, 1436 (Engl. Transl.)].
3. V. A. Bataev, V. I. Pupyshev, A. V. Abramenkov, and I. A. Godunov, Russ. J. Phys. Chem., 2000, 74, Suppl. 2, S279.
4. I. A. Godunov and N. N. Yakovlev, Zh. Strukt. Khim., 1995, 36, 269 [Russ. J. Struct. Chem., 1995, 36, 238 (Engl. Transl.)].
5. I. A. Godunov and N. N. Yakovlev, Zh. Strukt. Khim., 1995, 36, 269 [Russ. J. Struct. Chem., 1995, 36, 238 (Engl. Transl.)].
6. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem., 1993, 14, 1347.
7. Ha Tae-Kyu and U. P. Wild, J. Chem. Phys., 1974, 4, 300.
8. B. A. Smart, P. T. Brain, H. E. Robertson, and D. W. H. Rankin, Inorg. Chem., 1998, 37, 2687.
9. N. P. Ernsting and J. Pfab, Spectrochim. Acta, 1980, 36A, 75.
10. N. P. Ernsting, J. Chem. Phys., 1982, 80, 3042.
11. M. R. S. McCoustra and J. Pfab, Spectrochim. Acta, 1990, 46A, 937.
12. J. A. Dyet, M. R. S. McCoustra, and J. Pfab, J. Chem. Soc., Faraday Trans., 1988, 84, 463.
13. J. C. D. Brand, MTP Internat. Rev. Sci., Phys. Chem., Ser. 1, Spectroscopy, 1972, 3, 155.
14. A. V. Abramenkov, Zh. Fiz. Khim., 1995, 69, 1048 [Russ. J. Phys. Chem., 1995, 69, 948 (Engl. Transl.)].
15. A. V. Abramenkov, Zh. Fiz. Khim., 1995, 69, 1048 [Russ. J. Phys. Chem., 1995, 69, 948 (Engl. Transl.)].
16. J. A. Dyet, M. R. S. McCoustra, and J. Pfab, J. Chem. Soc., Faraday Trans., 1990, 86, 2049.