Investigation of Conformation, Vibration and Electronic Properties of 2- Methoxythiophene Molecule by Theoretical Methods

Authors : Guventurk UGURLU

Pages : 28-34

Doi:10.55549/epstem.1052149

View : 23 | Download : 8

Publication Date : 2021-12-31

Article Type : Research Paper

Abstract :In this study, the structural parameters, vibrational frequency, the electronic energy, the dipole moment, the highest occupied molecular orbital insert ignore into journalissuearticles values(HOMO); energy, the lowest unoccupied molecular orbital insert ignore into journalissuearticles values(LUMO); energy, the polarizability, hyperpolarizability and the potential energy curves insert ignore into journalissuearticles values(PEC); of 2-methoxythiophene molecule were calculated at Hartree-Fock insert ignore into journalissuearticles values(HF); and Density Functional Theory insert ignore into journalissuearticles values(DFT); with B3LYP insert ignore into journalissuearticles values(Becke 3 Parameter Lee-Yang-Parr); model using the 6-311++insert ignore into journalissuearticles values(d,p); basis set in gas phase. The potential energy curves of the molecule were performed as a function the θ[C3-C2-O-C6] torsion angle varying from 0-360º at 10º intervals. The dipole moment value of the molecule was calculated as 1.99 Debye by the DFT/B3LYP/6-311++Ginsert ignore into journalissuearticles values(d,p); method and as 2.24 Debye by the HF/6-311++Ginsert ignore into journalissuearticles values(d,p); method, respectively. The obtained vibrational wave numbers were scaled with appropriate scale factors and the assigning of these vibrational wavenumbers was made according to the potential energy distribution insert ignore into journalissuearticles values(PED); using the VEDA 4f program. Also, by using HOMO-LUMO energies, energy gap values, ionization energy, electron affinity, chemical potential, electronegativity, hardness and softness indices were obtained. The approximate geometry of the molecules in three dimensions was drawn in the GaussView 5.0 molecular imaging program, and all theoretical calculations were used with the Gaussian 09W package.
Keywords : 2 methoxythiophene, Vibration analysis, Potential energy curve PEC, Hartree Fock, Dipole moment