The structure of CX2YNO (X, Y=F, Cl) molecules in the ground and lowest excited singlet electronic states |
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| Authors: | V. A. Bataev E. K. Dolgov I. A. Godunov |
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| Affiliation: | (1) Departmentoof Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899 Moscow, Russian Federation |
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| Abstract: | Ab initio quantum-chemical calculations of equilibrium geometric parameters, vibrational frequencies, and potentials of internal rotation for CCIF2NO and CCl2FNO molecules in the ground (S0) and lowest excited singlet (S1) electronic states were performed. The results of calculations were compared with experimental data. A new interpretation of experimental spectra of the CCIF2NO molecule was suggested. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1453–1458, August, 1999. |
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| Keywords: | ab initio quantum-chemical calculations nitroso compounds molecular geometry vibrational frequencies potentials of internal rotation ground and excited electronic states |
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