caa a22 4500 475758951 CHVBK 20180406123545.0 cr unu---uuuuu 170329e20000601xx s 000 0 eng 10.1007/BF02494880 doi (NATIONALLICENCE)springer-10.1007/BF02494880 Ab initio study of the structure of 2,2-difluoroethanal in the ground and lowest excited triplet electronic states [Elektronische Daten] [V. Bataev, E. Dolgov, A. Abramenkov, G. Kuramshina, I. Godunov] 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. Kluwer Academic/Plenum Publishers, 2000 ab initio quantum-chemical calculations nationallicence carbonyl compounds nationallicence geometric parameters nationallicence vibration frequencies nationallicence potentials of internal rotation and inversion nationallicence ground and excited electronic states nationallicence Bataev V. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut Dolgov E. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut Abramenkov A. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut Kuramshina G. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut Godunov I. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/6(2000-06-01), 984-990 1066-5285 49:6<984 2000 49 11172 https://doi.org/10.1007/BF02494880 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF02494880 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bataev V. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut NATIONALLICENCE 700 1- Dolgov E. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut NATIONALLICENCE 700 1- Abramenkov A. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut NATIONALLICENCE 700 1- Kuramshina G. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut NATIONALLICENCE 700 1- Godunov I. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut NATIONALLICENCE 773 0- Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/6(2000-06-01), 984-990 1066-5285 49:6<984 2000 49 11172 Metadata rights reserved Springer special CC-BY-NC licence nationallicence SWISSBIB 475758951 BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer