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Título

Theoretical spectroscopic characterization at low temperatures of s-methyl thioformate and o-methyl thioformate

Autor Domínguez Gómez, R. ; Puzzarini, P.; Senent, María Luisa ; Hochlaf, M.; Carvajal, M.
Fecha de publicación 2-sep-2014
Citación 23rd International Conference on High Resolution Molecular Spectroscopy (2014)
ResumenHighly correlated ab initio methods are employed to determine spectroscopic properties at low temperatures of two S-analogs of methyl formate: S-methyl thioformate CH3-S-CHO (MSCHO) and O-methyl thioformate CH3-O-CHS (MOCHS). Both species can play important roles for astrochemistry. Molecular properties are compared with those of the O-analog, methyl formate. Equilibrium geometries and equilibrium rotational constants have been evaluated at the CCSD(T)/CBS(Q,5)+CV(CQ) level. Both isomers present two conformers cis and trans. cis-CH3-S-CHO represents the most stable structure lying at 4372.2 cm-1 below cis-CH3-O-CHS. The energy difference between the cis and trans forms is drastically lower for MSCHO (1134 cm-1) than for MOCHS (1963.6 cm-1). Harmonic and anharmonic fundamentals and the corresponding intensities, rotational constants for the ground vibrational states and first excited torsional states, as well as centrifugal-distortion constants, are provided.
Descripción Bologna, Italy, September 2-6, 2014; FP33; http://www.chem.uni-wuppertal.de/conference/
URI http://hdl.handle.net/10261/111280
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