Journal of Molecular Structure, volume 1181, pages 228-234
Potential functions of internal rotation of the methacryloyl fluoride molecule in the ground (S 0 ) and excited (S 1 ) electronic states
Publication type: Journal Article
Publication date: 2019-04-01
Journal:
Journal of Molecular Structure
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 3.8
ISSN: 00222860
Organic Chemistry
Inorganic Chemistry
Spectroscopy
Analytical Chemistry
Abstract
Abstract The potential functions of internal rotation V(φ) (PFIR) of methacryloyl fluoride (MAF) in the ground (S0) and excited (S1) electronic states were reconstructed using the TORSIO program from experimental energy levels of the torsional transitions in the s-trans- and s-cis isomers. The energy levels were obtained from the analysis of the vibrational structure in the high-resolution gas-phase UV spectrum. The (S0) and (S1) equilibrium geometries of the s-trans- and s-cis rotational isomers of MAF as well as structural parameters for a set of points along the relaxed geometry scans, which were used to find expansion coefficients of kinematic function F(φ) in the Fourier series, were calculated using extended multiconfiguration quasi-degenerate perturbation theory, XMCQDPT2/SA(2)-CASSCF(6,5)/aug-cc-pVTZ. The ground (S0) state calculations were also done at the MP2 level of theory. In (S0) state, parameters Vn., barriers of internal rotation ΔH‡ and ΔH of MAF isomers were calculated using two theories. The calculated values of Vn, ΔH‡, ΔH in (S0) state are in good agreement with those derived from the vibrationally resolved UV spectrum of MAF in the gas phase. Within the one-dimensional model, the experimentally derived barrier heights that hinder internal rotation in MAF were found to be 2100 ± 50 cm−1 and 4950 ± 250 cm−1 in the (S0) and (S1) states, respectively. The parameters Vn and ΔH‡ in (S1) state are determined for first time.
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Koroleva L. A. et al. Potential functions of internal rotation of the methacryloyl fluoride molecule in the ground (S 0 ) and excited (S 1 ) electronic states // Journal of Molecular Structure. 2019. Vol. 1181. pp. 228-234.
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Koroleva L. A., Abramenkov A. V., Krasnoshchekov S. V., Korolyova A. V., Bochenkova A. V., Krasnoshchekov S. V., Bochenkova A. V. Potential functions of internal rotation of the methacryloyl fluoride molecule in the ground (S 0 ) and excited (S 1 ) electronic states // Journal of Molecular Structure. 2019. Vol. 1181. pp. 228-234.
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TY - JOUR
DO - 10.1016/j.molstruc.2018.12.065
UR - https://doi.org/10.1016%2Fj.molstruc.2018.12.065
TI - Potential functions of internal rotation of the methacryloyl fluoride molecule in the ground (S 0 ) and excited (S 1 ) electronic states
T2 - Journal of Molecular Structure
AU - Koroleva, Lidiya A
AU - Abramenkov, Alexander V.
AU - Krasnoshchekov, Sergey V
AU - Korolyova, Alexandra V
AU - Bochenkova, Anastasia V.
AU - Krasnoshchekov, Sergey V
AU - Bochenkova, Anastasia V.
PY - 2019
DA - 2019/04/01 00:00:00
PB - Elsevier
SP - 228-234
VL - 1181
SN - 0022-2860
ER -
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@article{2019_Koroleva,
author = {Lidiya A Koroleva and Alexander V. Abramenkov and Sergey V Krasnoshchekov and Alexandra V Korolyova and Anastasia V. Bochenkova and Sergey V Krasnoshchekov and Anastasia V. Bochenkova},
title = {Potential functions of internal rotation of the methacryloyl fluoride molecule in the ground (S 0 ) and excited (S 1 ) electronic states},
journal = {Journal of Molecular Structure},
year = {2019},
volume = {1181},
publisher = {Elsevier},
month = {apr},
url = {https://doi.org/10.1016%2Fj.molstruc.2018.12.065},
pages = {228--234},
doi = {10.1016/j.molstruc.2018.12.065}
}