Experimental and DFT calculation studies on boric acid and salicylic acidboric acid-ethanol solution

Abstract

In the present study, the vibrational analysis of boric acid molecule and boric acidsolution prepared as a magistral ear drug was experimentally performed and itschemical characteristics was examined for the first time using FT-IR and NMRchemical shift spectra. The boric acid and salicylic acid powders were analyzedby X-ray powder diffraction. The particle size of boric acid and salicylic acid weredetermined as 457 ?m in Dv(50) and 59.8 ?m in Dv(50) respectively using particlesize analysis device. The optimized molecular structure, vibrational wavenumbersand the highest and the lowest occupied molecular orbital analyses of boric acidmolecule were theoretically obtained with DFT method at the B3LYP/6-311++G(d,p)basis set. The vibrational wavenumbers were found to be consistent with theliterature results and the experimental data obtained in the current work. Boricacid solution was found to exhibit antimicrobial activity after the agar disk diffusionand agar well diffusion tests performed on Candida albicans (ATCC 10231) strain.