%0 Journal Article
%T Investigation of Substitute Effect on Non-Linear Properties, Conformational, Vibrational and Electronic Structure of 2-Methoxypyridine-3-Boronic Acid by Quantum Mechanical Methods
%A G¨¹vent¨¹rk U£¿URLU
%J -
%D 2019
%X In this study, the values of structural parameters, vibration frequencies, dipole moment (¦Ì), polarizability (¦Á), hyperpolarizability ¦Â) of 2-methoxypyridine-3-boronic acid (I) and 6-substituted-2-methoxypyridine-3-boronic acid derivatives; 6-fluoro-2-methoxypyridine-3-boronic (II) and 6-chloro-2-methoxypyridine-3-boronic acid (III) molecules have been calculated at Hartree Fock (HF) and Density Functional Theory (DFT / B3LYP) with 6-311++G (d, p) basis set. The highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) of I, II ve III molecules have been computed and their respective gap (¦¤Eg) have been examined. The 1H and 13C NMR chemical shift values were calculated in gas phase by GIAO approach using B3LYP/6-311+G (2d,p) and HF/6-31G (d) level of theory. In addition, the potential energy surface (PES) of the molecules as a function of the dihedral angle (C1-C2-B-O1) have been carried out using the 6-31+G basis set in both methods. There are minimums at 0£¿, 140£¿, 220£¿ and 360£¿, maximums at 90£¿, 180£¿ and 270£¿ on the calculated potential energy surfaces. The order of the hyperpolarizability values of the molecules is III> II> I. It was seen that I molecule had at the maximum barrier height at 180£¿. The dipole moment values of molecules I, IIand IIIare found as 1.18, 1.19 and 1.25 at B3LYP / 6-311++G (d, p) method-basis set combination and 1.17, 1.16 and 1.30 Debye at HF / 6-311++G (d, p) method-basis set combination, respectively. The structural parameters of the Imolecule, which were calculated by both methods, were compared with the data in the literature and there was a good agreement between the structural parameters
%K 2-metoksipiridin-3-boronik asit
%K Polarizebilite
%K HF
%K DFT / B3LYP
%K £¿E
%U http://dergipark.org.tr/erzifbed/issue/43859/416682