Synthesis, spectroscopic characterization and theoretical studies of (4-boronobenzoyl)serine

Abstract

(4-boronobenzoyl)serine (4BBS) was synthesized and investigated theoretically and experimentally by spectroscopic methods such as FT-IR, Raman and NMR. The molecular structure, spectroscopic parameters and geometric parameters were determined by computational methods. All theoretical calculations were carried out using B3LYP method and 6-311++G(d,p) basis set. Total energy distribution analysis of normal modes was performed to identify characteristic frequencies. To investigate structure of title molecule using NMR, 1H, 13C, 13C APT, 1H-17O and 1H-15N HMQC, 1H-13C HMBC, 1H-13C HETCOR, 1H-1H NOESY and 1H-1H COSY NMR experiment were performed. These results should be useful for the experts in their studies based on functionalized phenylboronic acid derivatives.