S1←S0 vibronic spectra and structure of cyclopropanecarboxaldehyde molecule in the S1 lowest excited singlet electronic stateстатья

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Дата последнего поиска статьи во внешних источниках: 30 декабря 2016 г.

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[1] S1←s0 vibronic spectra and structure of cyclopropanecarboxaldehyde molecule in the s1 lowest excited singlet electronic state / I. A. Godunov, N. N. Yakovlev, R. V. Terentiev et al. // Journal of Quantitative Spectroscopy and Radiative Transfer. — 2016. — Vol. 184. — P. 341–352. The S1←S0 vibronic spectra of gas-phase absorption at room temperature and fluorescence excitation of jet-cooled cyclopropanecarboxaldehyde (CPCA, c-C3H5CHO) were obtained and analyzed. In addition, the quantum chemical calculation (CASPT2/cc-pVTZ) was carried out for CPCA in the ground (S0) and lowest excited singlet (S1) electronic states. As a result, it was proved that the S1←S0 electronic excitation of the CPCA conformers (syn and anti) causes (after geometrical relaxation) significant structural changes, namely, the carbonyl fragments become non-planar and the cyclopropyl groups rotate around the central C–C bond. As a consequence, the potential energy surface of CPCA in the S1 state has six minima, 1ab, 2ab, and 3ab, corresponding to three pairs of mirror symmetry conformers: a and b. It was shown that vibronic bands of experimental spectra can be assigned to the 2(S1)←syn(S0)electronic transition with the origin at 30481 cm-1. A number of fundamental vibrational frequencies for the 2 conformer of CPCA were assigned. In addition, several inversional energy levels for the 2 conformer were found and the 2a↔2b potential function of inversion was determined. The experimental barrier to inversion and the equilibrium angle between the CH bond and the CCO plane were calculated as 570 cm-1 and 28o, respectively. [ DOI ]

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