Artículo
Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3
Fecha de publicación:
05/10/2015
Editorial:
Pergamon-Elsevier Science Ltd
Revista:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
ISSN:
0584-8539
e-ISSN:
1386-1425
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
In the present article, the molecular structure of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3 was determined by ab initio (MP2) and DFT calculations using different basis sets. The infrared and Raman spectra for the liquid phase were also recorded and the bands observed were assigned to the vibrational normal modes. The experimental and calculations confirm the presence of two most stable conformers, one with pseudo anti–syn conformation and another with gauche–syn conformation. The study was completed using natural bond orbital (NBO) and AIM analysis. The molecular properties like dipole moment, molecular electrostatic potential surface (MEP) and HOMO–LUMO molecular orbitals were calculated to get a better insight of the properties of the title molecule. Global and local reactivity descriptors were computed in order to predict reactivity and reactive sites on the molecule for nucleophilic, electrophilic and radical attacks.
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Identificadores
Colecciones
Articulos(INQUINOA)
Articulos de INST.DE QUIMICA DEL NOROESTE
Articulos de INST.DE QUIMICA DEL NOROESTE
Citación
Gil, Diego Mauricio; Tuttolomondo, María Eugenia; Ben Altabef, Aída; Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 149; 5-10-2015; 408-418
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