Ab initio study of the structure of 2,2-difluoroethanal in the ground and lowest excited triplet electronic states

Russian Chemical Bulletin

Volumn 49, Issue 6, 2000, Pages 984-990

  Bataev, V A ^a   Dolgov, E K ^a   Abramenkov, A V ^a   Kuramshina, G M ^a   Godunov, I A ^a  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

Ab initio quantum chemical calculations; Carbonyl compounds; Geometric parameters; Ground and excited electronic states; Potentials of internal rotation and inversion; Vibration frequencies

Indexed keywords

EID: 0034339354     PISSN: 10665285     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF02494880     Document Type: Article

References (25)

1. D. J. Clouthier and D. C. Moule, Topics in Current Chemistry, 1989, 150, 167.
2. I. A. Godunov and N. N. Yakovlev, Zh. Strukt. Khim., 1995, 36, 269 [Russ. J. Struct. Chem., 1995, 36, 238 (Engl. Transl.)].
3. I. A. Godunov and N. N. Yakovlev, Zh. Strukt. Khim., 1995, 36, 269 [Russ. J. Struct. Chem., 1995, 36, 238 (Engl. Transl.)].
4. I. A. Godunov, N. N. Yakovlev, and E. B. Averina, Izv. Akad. Nauk, Ser. Khim., 1998, 294 [Russ. Chem. Bull., 1998, 47, 287 (Engl. Transl.)].
5. I. A. Godunov, N. N. Yakovlev, and E. B. Averina, Izv. Akad. Nauk, Ser. Khim., 1998, 294 [Russ. Chem. Bull., 1998, 47, 287 (Engl. Transl.)].
6. I. A. Godunov and N. N. Yakovlev, Zh. Fiz. Khim., 1998, 72, 1087 [Russ. J. Phys. Chem., 1998, 72, 969 (Engl. Transl.)].
7. I. A. Godunov and N. N. Yakovlev, Zh. Fiz. Khim., 1998, 72, 1087 [Russ. J. Phys. Chem., 1998, 72, 969 (Engl. Transl.)].
8. N. N. Yakovlev, M. N. Mikhailov, and I. A. Godunov, Zh. Strukt. Khim., 1998, 39, 507 [Russ. J. Struct. Chem., 1998, 39 (Engl. Transl.)].
9. [Russ. J. Struct. Chem., 1998, 39 (Engl. Transl.)].
10. V. A. Bataev, V. I. Pupyshev, A. V. Abramenkov, and I. A. Godunov, Zh. Fiz. Khim., 2000, 74, in press
11. [Russ. J. Phys. Chem., 2000, 74, in press (Engl. Transl.)].
12. V. A. Bataev, V. I. Pupyshev, and I. A. Godunov, J. Mol. Struct., 1999, 480-481, 263.
13. V. A. Bataev, V. I. Pupyshev, and I. A. Godunov, Zh. Fiz. Khim., 1999, 73, 1614 [Russ. J. Phys. Chem., 1999, 73 (Engl. Transl.)].
14. V. A. Bataev, V. I. Pupyshev, and I. A. Godunov, Zh. Fiz. Khim., 1999, 73, 1614 [Russ. J. Phys. Chem., 1999, 73 (Engl. Transl.)].
15. V. A. Bataev and I. A. Godunov, Zh. Fiz. Khim., 2000, 74, 103 [Russ. J. Phys. Chem., 2000, 74, in press (Engl. Transl.)].
16. V. A. Bataev and I. A. Godunov, Zh. Fiz. Khim., 2000, 74, 103 [Russ. J. Phys. Chem., 2000, 74, in press (Engl. Transl.)].
17. V. A. Bataev, V. I. Pupyshev, and I. A. Godunov, Zh. Strukt. Khim., 1998, 39, 510 [Russ. J. Struct. Chem., 1998, 39 (Engl. Transl.)].
18. V. A. Bataev, V. I. Pupyshev, and I. A. Godunov, Zh. Strukt. Khim., 1998, 39, 510 [Russ. J. Struct. Chem., 1998, 39 (Engl. Transl.)].
19. 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.
20. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, M. W. Wong, J. L Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian 94 (Revision D.I), Gaussian, Inc., Pittsburgh, PA, 1995.
21. A. Niño, C. Muñoz-Caro, and D. C. Moule, J. Phys. Chem., 1994, 98, 1519.
22. A. V. Abramenkov, Zh. Fiz. Khim., 1995, 69, 1048 [Russ. J. Phys. Chem., 1996, 69 (Engl. Transl.)].
23. A. V. Abramenkov, Zh. Fiz. Khim., 1995, 69, 1048 [Russ. J. Phys. Chem., 1996, 69 (Engl. Transl.)].
24. I. A. Godunov, A. V. Abramenkov, and N. N. Yakovlev, Zh. Strukt. Khim., 1998, 39, 947 [J. Struct. Chem., 1998, 39 (Engl. Transl.)].
25. I. A. Godunov, A. V. Abramenkov, and N. N. Yakovlev, Zh. Strukt. Khim., 1998, 39, 947 [J. Struct. Chem., 1998, 39 (Engl. Transl.)].