화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals, Vol.656, No.1, 139-152, 2017
DFT studies, Hirshfeld surface analysis and crystal structure of novel silver complex of sulfapyridine with secondary ligand pyridine
Silver complex of sulfapyridine has been synthesized and characterized by IR, NMR and PL. The crystal structure has been determined by X-ray diffraction technique. Silver complex of sulfapyridine with secondary ligand pyridine crystallizes in monoclinic space group P2(1)/n with lattice parameter: a = 17.8075(4) angstrom , b = 10.7885(3) angstrom , c = 17.8075(4) angstrom , beta = 94.12(1) angstrom and Z = 4. To study the nature of intermolecular interactions and their quantitative contributions towards the crystal packing, Hirshfeld surfaces and accordingly the fingerprint plot analysis have been performed. Molecular properties such as NBO analysis, Homo- Lumo energy calculation have been carried out by DFT method. Furthermore, the antimicrobial activity of silver complex of sulfapyridine and free ligand is studied by the dilution method.