Analysis of the Vibrational Structure of the n–π* Transition in the High-Resolution UV Absorption Spectrum of Methacryloyl Fluoride in the Gas Phase
- Authors: Koroleva L.A.1, Matveev V.K.1, Koroleva A.V.2, Pentin Y.A.1
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Affiliations:
- Department of Chemistry
- Department of Physics
- Issue: Vol 92, No 3 (2018)
- Pages: 488-495
- Section: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/169928
- DOI: https://doi.org/10.1134/S0036024418030111
- ID: 169928
Cite item
Abstract
The UV absorption spectrum of methacryloyl fluoride molecule in the gas phase is obtained in the wavenumber range of 32300–35900 cm−1. The resolved vibrational structure of this spectrum consists of 153 absorption bands. The assignment of all bands has been made for the first time. Values ν00trans = 35670.0 сm−1 and ν00cis = 35371.1 cm−1 are determined. The fundamental frequencies for isomers in the S0 and S1 states are found. Several Deslandres Tables (DTs) are constructed for the torsional vibration of the s-trans- and s-cis-isomers of the investigated molecule using the NONIUS program. The origins in these DTs correspond to bands attributed to ν00, and to the fundamental frequencies of each isomer in states S0 and S1. These DTs are used to determine harmonic frequencies ωe, anharmonicity coefficients х11, and the frequencies of torsional vibration 0–v transitions up to high values of vibrational quantum number v for s-trans- and s-cis-isomers in both electronic states. The frequencies of torsional vibrations for the s-trans-isomer and the s-cis-isomer in the S0 state are ν″1 = 80.9 сm−1 and ν″1 = 59.8 сm−1, respectively. The frequencies for the s-trans- isomer and the s-cis-isomer in the S1 state are ν′1 = 134.1 сm−1 and ν′1 = 103.6 cm−1, respectively.
About the authors
L. A. Koroleva
Department of Chemistry
Author for correspondence.
Email: Koroleva@phys.chem.msu.ru
Russian Federation, Moscow, 119991
V. K. Matveev
Department of Chemistry
Email: Koroleva@phys.chem.msu.ru
Russian Federation, Moscow, 119991
A. V. Koroleva
Department of Physics
Email: Koroleva@phys.chem.msu.ru
Russian Federation, Moscow, 119991
Yu. A. Pentin
Department of Chemistry
Email: Koroleva@phys.chem.msu.ru
Russian Federation, Moscow, 119991