A Computational Study on the Nucleophilic Substitution Reaction between 2-Bromoacetophenone and Azole Derivatives

In this study, it was aimed to investigate the reaction of 2-bromoacetophenone with various azole derivatives, such as imidazole, benzimidazole, 1,2,4-triazole and benzotriazole computationally. For this purpose, some Density Functional Theory (DFT) calculations have been carried out on the reactants and products at B3LYP (Becke, three-parameter, Lee-Yang-Parr) level of theory using various basis sets, including 6-31G(d), 6-31G(d,p), 6-311G(d,p) and 6-311+G(2d,p). Geometry optimizations, Single Point Energy (SPE) calculations, frequency analysis, frontier molecular orbital calculations, molecular electrostatic potential (MEP) map calculations, and determination of global reactivity descriptors have been carried out at the same levels of theory. In NMR calculations, both Continuous Set of Gauge Transformations (CSGT) and Gauge-Independent Atomic Orbital (GIAO) methods have been used and computationally obtained data have been compared with the experimental data.