Study of inter- and intra- molecular interactions on conformational stability of N-(1,3-thiazol-2-yl) benzamide

For many years, the eight-member hydrogen bonds [1] in two strands of DNA (responsible for the transfer of hereditary properties) have been the center of attention of chemistry and biology scientists. On the other hand, there is a structure of N- (1,3-thiazol-2-yl) Benzamide in many drugs. In the previous studies that proved the existence of a dimmer form in the crystalline structure of N-(1,3-thiazol-2-yl) Benz amide, we first succeeded in considering possible AD conformers, and then through computational methods such as B3LYP, PBEPBE and Wb97XD We examine the relative stability of the proposed conformers. In this study, the effects of dipolardipolar interactions and hydrogen bonds [2] were investigated and we succeeded in extending the obtained calculations to an acceptable level along the experimental results. In addition to the above factors, the presence of a non-bonded interaction between the two atoms of oxygen and sulfur in form A, which is certainly a major contributor to the stability of the A, is determined by the presence of two atomic oxygen and sulfur have electrostatic interaction. This and over the past years has repeatedly been attempting to reach the results confirming this interaction, but this important was not yet available, and we were able to prove this interaction for the first time and determine the magnitude of this interaction in terms of energy. Verification of electrostatic interaction oxygen and sulfur including ELF, QTAIM, NBO and NCI.