Theoretical Studies of the Molecular Structure, Conformational and Nonlinear Optical Properties of (2-Benzyloxy-Pyrimidin-5-Yl) Boronic Acid

Abstract

Inthis study, ab initio Hartree-Fock (HF) and Density Functional Theory (DFT),using Becke-3–Lee–Yang–Parr (B3LYP) hybrid density functional, calculationshave been performed to characterize the ground state geometrical energy, thedipole moment (μ), polarizability (α), the hyperpolarizability (β) of(2-benzyloxy-pyrimidin-5-yl) boronic acid molecule. The 1H and 13CNMR chemical shifts were calculated by GIAO approach by using B3LYP/6-311+G(2d, p) and HF/6-31G (d) level of theory. The potential energy surface of titlemolecule has been investigated as a function dihedral angles (C3-B-O1-H1 andC3-B-O2-H2). Also,  using the calculatedthe highest occupied molecular orbital energies (EHOMO) and thelowest unoccupied molecular orbital energies (ELUMO), electronicproperties of the studied molecules such as energy gap ∆Eg (ELUMO-EHOMO),chemical potential μ, electrophilic index ω, ionization potential IP, electronaffinity EA, electronegativity χ, molecular softness S, molecular hardness ηwere obtained. The dipole moment title molecule are calculated at 1.20 Debye atDFT/B3LYP/6-311++G (d, p) and 1.58 Debye at HF/6-311++G (d, p), respectively.Structural parameters of title molecules compared with the experimental data inthe literature. All computational studies have been performed with the Gaussian09W program.