DFT studies, Hirshfeld surface analysis and crystal structure of novel silver complex of sulfapyridine with secondary ligand pyridine. (13th October 2017)

• Record Type: Journal Article
• Authors: Dubey, Rahul P.; Patel, Urmila H.; Tailor, Sanjay M.
• Is Part Of: Molecular crystals and liquid crystals. Volume 656(2017)
• Page Start: 139
• Page End: 152
• Publication Date: 2017-10-13
• Subjects: Ag complex -- crystal structure -- Hirshfeld surface analysis -- HOMO and LUMO -- MIC -- NBO -- sulfapyridine; Molecular crystals -- Periodicals; Liquid crystals -- Periodicals; Liquid crystals; Molecular crystals; Periodicals; 548
• DOI: 10.1080/15421406.2017.1397432
• Languages: English
• ISSNs: 1542-1406

Abstract

ABSTRACT: 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 P21 /n with lattice parameter: a = 17.8075(4)Å, b = 10.7885(3)Å, c = 17.8075(4)Å, β = 94.12(1)Å 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.