title: Substituent influence on the structural, vibrational and electronic properties of 2,5-dihydrothiophene-1,1-dioxide by experimental and DFT methods.
abstract: Spectroscopic and theoretical quantum chemical studies of 2,5-dihydrothiophene-1,1-dioxide and 3-methyl-2,5-dihydrothiophene-1,1-dioxide have been carried out by FTIR and FT-Raman spectral techniques along with B3LYP methods. The geometry of the compounds have been optimised by B3LYP method with 6-311++G(∗∗) and cc-pVTZ basis sets. The geometrical parameters obtained at B3LYP levels have been compared with the experimental values. Molecular electrostatic potential surface, total electron density distribution and frontier molecular orbital are constructed at B3LYP/cc-pVTZ level to understand the electronic properties. The charge density distribution and sites of chemical reactivity of the molecules have been obtained by mapping electron density isosurface with electrostatic potential surfaces. Natural bond orbital analysis of the molecules are carried out and the occupancies and the atomic hybrid contributions are calculated.
authors.affiliation: Department of Chemistry, Arignar Anna Government Arts & Science College, Karaikal 609 6058, India. Electronic address: varjunftir@yahoo.com.
authors.forename: V
authors.initials: V
authors.lastname: Arjunan
authors.affiliation: Research and Development Centre, Bharathiar University, Coimbatore 641 046, India.
authors.forename: S
authors.initials: S
authors.lastname: Thirunarayanan
authors.affiliation: Research and Development Centre, Bharathiar University, Coimbatore 641 046, India.
authors.forename: G
authors.initials: G
authors.lastname: Durga Devi
authors.affiliation: School Sciences and Humanities, VelTech University, Chennai 600 062, India.
authors.forename: S
authors.initials: S
authors.lastname: Mohan
mesh_terms: D003499:Cyclic S-Oxides / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D013876:Thiophenes / Q000737:chemistry*; D014732:Vibration
chemical_list: D003499:Cyclic S-Oxides; D013876:Thiophenes
keywords: 2,5-Dihydrothiophene-1,1-dioxide; 3-Methyl-2,5-dihydrothiophene-1,1-dioxide; B3LYP; FT-Raman; FTIR