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

In this study, ab initio Hartree-Fock (HF) and Density Functional Theory (DFT), using Becke-3–Lee–Yang–Parr (B3LYP) hybrid density functional, calculations have been performed to characterize the ground state geometrical energy, the dipole moment (μ), polarizability (α), the hyperpolarizability (β) of (2-benzyloxy-pyrimidin-5-yl) boronic acid molecule. The 1 H and 13 C NMR 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 title molecule has been investigated as a function dihedral angles (C3-B-O1-H1 and C3-B-O2-H2). Also,  using the calculated the highest occupied molecular orbital energies (E HOMO ) and the lowest unoccupied molecular orbital energies (E LUMO ), electronic properties of the studied molecules such as energy gap ∆Eg (E LUMO -E HOMO ), chemical potential μ, electrophilic index ω, ionization potential IP, electron affinity EA, electronegativity χ, molecular softness S, molecular hardness η were obtained. The dipole moment title molecule are calculated at 1.20 Debye at DFT/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 in the literature. All computational studies have been performed with the Gaussian 09W program.