title: Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO-LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3.
abstract: 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.
authors.affiliation: INQUINOA - CONICET - UNT, Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN Tucumán, Argentina.
authors.forename: Diego M
authors.initials: DM
authors.lastname: Gil
authors.affiliation: INQUINOA - CONICET - UNT, Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN Tucumán, Argentina.
authors.forename: María Eugenia
authors.initials: ME
authors.lastname: Tuttolomondo
authors.affiliation: INQUINOA - CONICET - UNT, Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN Tucumán, Argentina. Electronic address: altabef@fbqf.unt.edu.ar.
authors.forename: Aída
authors.initials: A
authors.lastname: Ben Altabef
mesh_terms: D002087:Butyrates / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013438:Sulfhydryl Compounds / Q000737:chemistry*
chemical_list: D002087:Butyrates; D013438:Sulfhydryl Compounds; C000610327:S-methyl thiobutanoate
keywords: DFT calculations; Global and local descriptors; Infrared and Raman spectroscopy; Internal barrier to rotation; S-methyl thiobutanoate