Investigation of Conformational Analysis of (m-Carbamoylphenyl) Boronic Acid Molecules by Theoretical Methods

Abstract

In this study, the structural parameters, the electronic energy, the dipole moment (μ), the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, the polarizability (α), hyperpolarizability (β) and vibrational frequency of (3-Carbamoylphenyl) boronic acid were calculated at Density Functional Theory (DFT) with B3LYP (Becke 3 Parameter Lee-Yang-Parr) model using the 6-311+(2d,p) basis set in gas phase. Also, using the EHOMO and ELUMO energy values of the molecule, the energy gap (Eg = ELUMO -EHOMO), electronegativity (χ), chemical potential (Pi), chemical hardness (η), softness (σ), ionization energy (I), electron affinity (A), electronic chemical potential (µ), global softness (S) values were calculated according to the literature. Equilibrium state (ground state) energy gap value of the molecule were calculated as 5.59 eV. The dipole moment value of the molecule was calculated as 3.41 Debye by the DFT/B3LYP/6-311+G(2d,p) method. 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 (PED) using the VEDA 4f program. The approximate geometry of the molecules in three dimensions was drawn in the Gauss View 5.0 molecular imaging program, and all theoretical calculations were used with the Gaussian 09W package program.