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

Authors : Guventurk UGURLU

Pages : 101-105

View : 18 | Download : 8

Publication Date : 2019-07-25

Article Type : Research Paper

Abstract :In this study, ab initio Hartree-Fock insert ignore into journalissuearticles values(HF); and Density Functional Theory insert ignore into journalissuearticles values(DFT);, using Becke-3–Lee–Yang–Parr insert ignore into journalissuearticles values(B3LYP); hybrid density functional, calculations have been performed to characterize the ground state geometrical energy, the dipole moment insert ignore into journalissuearticles values(μ);, polarizability insert ignore into journalissuearticles values(α);, the hyperpolarizability insert ignore into journalissuearticles values(β); of insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(2d, p); and HF/6-31G insert ignore into journalissuearticles values(d); level of theory. The potential energy surface of title molecule has been investigated as a function dihedral angles insert ignore into journalissuearticles values(C3-B-O1-H1 and C3-B-O2-H2);. Also,  using the calculated the highest occupied molecular orbital energies insert ignore into journalissuearticles values(E HOMO ); and the lowest unoccupied molecular orbital energies insert ignore into journalissuearticles values(E LUMO );, electronic properties of the studied molecules such as energy gap ∆Eg insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(d, p); and 1.58 Debye at HF/6-311++G insert ignore into journalissuearticles values(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. 
Keywords : 2 benzyloxy pyrimidin 5 yl, boronic acid molecule, Density functional theory, Hyperpolarizability polarizability