A new microwave assisted synthetic method for the synthesis of 2-(1H-benzo[d]imidazol-1-yl)-1- phenylethan-1-one oximes: An experimental and computational study

This study consists of two parts. In the first part, we have studied on a new microwave assisted synthetic method for the synthesis of 2-(1H-benzo[d]imidazol-1-yl)-1-phenylethan-1-one oximes from corresponding ketones. The results showed that the proposed microwave assisted method is efficient and time and energy saving. In the second part of our study some density functional theory (DFT) calculations have been performed on the selected molecules and compared with the experimental results. In the computational part of the study; single point energy calculations, geometry optimizations, frequency analysis, NMR spectral analysis, molecular electrostatic potential map calculations, frontier molecular orbital calculations, determination of some global reactivity descriptors and Mulliken atomic charge calculations have been performed. All DFT calculations were carried out at the B3LYP/6-31G(d), B3LYP/6-311G(d,p) and B3LYP/6- 311+G(2d,p) level of theories.