title: Spectroscopic investigation of some building blocks of organic conductors: A comparative study.
abstract: Theoretical molecular structures and IR and Raman spectra of di and tetra methyl substituted tetrathiafulvalene and tetraselenafulvalene molecules have been studied. These molecules belong to the organic conductor family and are immensely used as building blocks of several organic conducting devices. The Hartree-Fock and density functional theory with exchange functional B3LYP have been employed for computational purpose. We have also performed normal coordinate analysis to scale the theoretical frequencies and to calculate potential energy distributions for the conspicuous assignments. The exciting frequency and temperature dependent Raman spectra have also presented. Optimization results reveal that the sulphur derivatives possess boat shape while selenium derivatives possess planner structures. Natural bond orbitals analysis has also been performed to study second order interaction between donors and acceptors and to compute molecular orbital occupancy and energy.
authors.affiliation: SUIIT, Sambalpur University, Sambalpur 768019, Odisha, India. Electronic address: vishwajeet10@gmail.com.
authors.forename: V
authors.initials: V
authors.lastname: Mukherjee
authors.affiliation: SUIIT, Sambalpur University, Sambalpur 768019, Odisha, India.
authors.forename: T
authors.initials: T
authors.lastname: Yadav
keywords: DFT; HF; IR; NCA; Organic conductors; Raman spectra