Crystal Structure, Spectroscopic and DFT Computational Studies of N-(4

Abstract

A novel Schiff base compound was synthesized and characterized by IR spectroscopy and X-ray diffraction method. The compound crystallizes in monoclinic space group P21/c with Z = 4 in the unit cell. The ring systems are perfectly planar but the whole molecule is not planar. The dihedral angle between the thiophene and phenyl rings is 38.7(3)degrees. In the crystal, intermolecular C-H center dot center dot center dot O interactions link the molecules into a C(7) chain along the [20 $$(1) over bar] direction. The crystal packing is also stabilized by N-O center dot center dot center dot pi interaction. The molecular structure and vibrational frequencies of the title compound were calculated using the DFT/B3LYP method with the 6-311++G(d,p) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies show good agreement with experimental results.