Abstract
The molecular structure of 2,2-difluoroethanal (DFE) in the ground (S0) and lowest excited triplet (Ti) electronic states was investigated byab initio quantum-chemical methods. In the S0 state, the DFE molecule exists as the only stablecis conformer. The Ti↓S0 electronic excitation is accompanied by the rotation of the top and the deviation of the carbonyl fragment from planarity. For the DFE molecule in the Ti state, six minima corresponding to three pairs of enantiomers were found on the potential energy surface. Based on this potential energy surface, the problems on torsion and inversion nuclear motions were solved in the one- and two-dimensional approximations, and the interaction between these motions was revealed.
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References
D. J. Clouthier and D. C. Moule,Topics in Current Chemistry, 1989,150, 167.
I. A. Godunov and N. N. Yakovlev,Zh. Strukt. Khim., 1995,36, 269 [Russ. J. Struct. Chem., 1995,36, 238 (Engl. Transl.)].
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.)].
I. A. Godunov and N. N. YakovlevZh. Fiz. Khim., 1998,72, 1087 [Russ. J. Phys. Chem., 1998,72, 969 (Engl. Transl.)].
N. N. Yakovlev, M. N. Mikhailov, and I. A. Godunov,Zh. Strukt. Khim., 1998,39, 507 [Russ. J. Struct. Chem., 1998,39 (Engl. Transl.)].
V. A. Bataev, V. I. Pupyshev, A. V. Abramenkov, and I. A. Godunov,Zh. Fiz. Khim., 2000,74, in press [Russ. J. Phys. Chem., 2000,74 in press (Engl. Transl.)].
V. A. Bataev, V. I. Pupyshev, and I. A. Godunov,J. Mol. Struct., 1999,480–481, 263.
V. A. Bataev, V. I. Pupyshev, and I. A. Godunov,Zh. Fiz. Khim., 1999,73, 1614 [Russ. J. Phys. Chem., 1999,73 (Engl. Transl.)].
V. A. Bataev and I. A. Godunov,Zh. Fiz. Khim., 2000,74, 103 [Russ. J. Phys. Chem., 2000,74, in press (Engl. Transl.)].
V. A. Bataev, V. I. Pupyshev, and I. A. Godunov,Zh. Strukt. Khim., 1998,39, 510 [Russ. J. Struct. Chem., 1998,39 (Engl. Transl.)].
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.
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., Pittsburg, PA, 1995.
A. Niño, C. Muñoz-Caro, and D. C. Moule,J. Phys. Chem., 1994,98, 1519.
A. V. Abramenkov,Zh. Fiz. Khim., 1995,69, 1048 [Russ. J. Phys. CHem., 1996,69 (Engl. Transl.)].
I. A. Godunov, A. V. Abramenkov, and N. N. Yakovlev,Zh. Strukt. Khim., 1998,39, 947 [J. Struct. Chem., 1998,39 (Engl. Transl.)].
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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 989–995, June, 2000.
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Bataev, V.A., Dolgov, E.K., Abramenkov, A.V. et al. Ab initio study of the structure of 2,2-difluoroethanal in the ground and lowest excited triplet electronic states. Russ Chem Bull 49, 984–990 (2000). https://doi.org/10.1007/BF02494880
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DOI: https://doi.org/10.1007/BF02494880