2-thienylboronic acid: A dft study for the spectral, structural and molecular orbital analysis

Abstract

In this study, due to the increasing importance of boronic acids, 2-Thhenylboronic acid and its isomers were examined in terms of structural properties and molecular orbitals. HOMO-LUMO boundary surfaces and FT-IR, FT-RAMAN analyzes were carried out with an integrated understanding. The molecule was investigated in terms of structural properties such as bond lengths, bond angles and buckling angles. Isomers of the molecule are considered separately from each other. In quantum chemical calculations, the DFT method was used at the B3LYP level and with the 6.31G * base set. These calculations were carried out using SPARTAN-14 computational chemistry package program. The results calculated for the bond lengths were found to be very close to the experimental values in the literature, with an error margin of usually between 0.45 and 1.6%. This error in bond angles occurred between 0.49% and 5.52%. Considering that the molecule has moving parts, it can be said that results are very close to experimental values.