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Vibrational study of hydrated methyl formate complexes in solid neon. Observation for the first time of three isomers for methyl formate-water complex

Abstract : Methyl formate (MF) is an important interstellar medium molecule and it has been the subject of several theoretical and experimental studies in literature. The experimental study of the complexation of this molecule with water has never been undertaken from a vibrational point of view as well as the MF dimer. We highlight for the first time the presence of three isomers for the MF dimer and for the MF-H 2 O and MF-(H 2 O) 2 complexes in solid neon. For the MF-H 2 O complex, we observe without ambiguity an isomer where the carbonyl oxygen served as the proton acceptor and another one where the alkoxy oxygen was the proton acceptor. Theoretical calculations at the second-order Møller-Plesset level have been performed to obtain the equilibrium geometries and vibrational spectra at the harmonic level and comparison with experimental data allows us to give structures of observed complexes.
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https://hal-cnrs.archives-ouvertes.fr/hal-03796436
Contributor : pascale soulard Connect in order to contact the contributor
Submitted on : Tuesday, October 4, 2022 - 1:53:18 PM
Last modification on : Wednesday, November 9, 2022 - 4:41:28 PM

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B Tremblay, Pascale Soulard. Vibrational study of hydrated methyl formate complexes in solid neon. Observation for the first time of three isomers for methyl formate-water complex. Journal of Molecular Structure, 2022, ⟨10.1016/j.molstruc.2022.132604⟩. ⟨hal-03796436⟩

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