Journal of Clinical Chemistry and Laboratory Medicine
Open Access
ISSN: 2736-6588
ISSN: 2736-6588
Department of Physics, Kafkas University, 36100 Kars, Turkey
Research Article
The Quantum Mechanical Computations of the Conformational, Structural, Electronic and Spectroscopic Properties of 3-Cyanophenylboronic Acid
Author(s): Guventurk Ugurlu*
In the present study, Conformational analysis of 3-cyanophenylboronic Acid(3-CyBA) molecule have been carried by calculating Potential Energy Surface (PES) as a function of two dihedral angles, C1-B-O1-H and C1-B-O2-H, using DFT/B3LYP/6-31G (d) level of theory. As a result of PES, molecular conformers corresponding to low energy of title molecule, anti-syn, syn-anti, syn-syn, anti-anti, respectively, have been determined according to the orientations of the hydroxyl groups attached to the boron atom. The geometries of anti-syn, syn-anti, syn-syn, anti-anti, conformers of studied molecule were fully optimized at the Hartree-Fock (HF) and DFT/B3LYP levels of the theory with 6-311++G (d,p) basis set and compared with its crystal structure in the literature. The vibrational frequencies, infrared (FT-IR) intensities Raman (FT-Raman) scattering activities of all the conformers of.. View More»
DOI:
10.35248/JCCLM.23.6.268