Ab initio powder structure analysis and theoretical study of two thiazole derivatives

作者：Hazra Dipak K; Mukherjee Monika; Mukherjee Alok K^*

来源：Journal of Molecular Structure, 2013, 1039: 153-159.

DOI：10.1016/j.molstruc.2013.01.077

• X-ray powder diffraction
• Ab-initio structure solution
• DFT calculation
• Hirshfeld surface analysis

Crystal structures of 2-amino-5-methylthiazole (1) and 4-(6-methyl-2-benzothiazolyl) aniline (2) have been determined from laboratory X-ray powder diffraction data along with an analysis of the Hirshfeld surfaces and 2D-fingerprint plots, facilitating a comparison of intermolecular interactions. The DFT optimized molecular geometries in (1) and (2) agree closely with those obtained from the crystallographic studies. An interplay of N-H center dot center dot center dot N/S hydrogen bonds and C/N-H center dot center dot center dot pi interactions connects the molecules of (1) and (2) into two-dimensional framework. Hirshfeld surface analysis of (1) indicates that the H center dot center dot center dot H and H center dot center dot center dot pi contacts can account for 56.9% of the Hirshfeld surface area, whereas the corresponding fraction in (2) is 80.5%.

• 出版日期2013-5-8