title: Synthesis, spectral characterization, thermal behaviour, antibacterial activity and DFT calculation on N'-[bis(methylsulfanyl) methylene]-2-hydroxybenzohydrazide and N'-(4-methoxy benzoyl)-hydrazinecarbodithioic acid ethyl ester.
abstract: Two new compounds N'-[bis(methylsulfanyl) methylene]-2-hydroxybenzohydrazide {Hbmshb (1)} and N'-(4-methoxy benzoyl)-hydrazinecarbodithioic acid ethyl ester {H2mbhce (2)} have been synthesized and characterized with the aid of elemental analyses, IR, NMR and single crystal X-ray diffraction data. Compounds 1 and 2 crystallize in orthorhombic and monoclinic systems with space group Pna21 and P21/n, respectively. Inter and intra molecular hydrogen bonding link two molecules and provide linear chain structure. In addition to this, compound 2 is stabilized by CH⋯π and NH⋯π interactions. Molecular geometry from X-ray analysis, geometry optimization, charge distribution, bond analysis, frontier molecular orbital (FMO) analysis and non-linear optical (NLO) effects have been performed using the density functional theory (DFT) with the B3LYP functional. The bioefficacy of compounds has been examined against the growth of bacteria to evaluate their anti-microbial potential. Compounds 1 and 2 are thermally stable and show NLO behaviour better than the urea crystal.
authors.affiliation: Department of Chemistry, Banaras Hindu University, Varanasi 221005, India. Electronic address: mkbharty@bhu.ac.in.
authors.forename: M K
authors.initials: MK
authors.lastname: Bharty
authors.affiliation: Department of Chemistry, Banaras Hindu University, Varanasi 221005, India.
authors.forename: R K
authors.initials: RK
authors.lastname: Dani
authors.affiliation: Department of Chemistry, Banaras Hindu University, Varanasi 221005, India.
authors.forename: S K
authors.initials: SK
authors.lastname: Kushawaha
authors.affiliation: Department of Physics, Banaras Hindu University, Varanasi 221005, India.
authors.forename: Om
authors.initials: O
authors.lastname: Prakash
authors.affiliation: Department of Physics, Banaras Hindu University, Varanasi 221005, India.
authors.forename: Ranjan K
authors.initials: RK
authors.lastname: Singh
authors.affiliation: Department of Botany, Banaras Hindu University, Varanasi 221005, India.
authors.forename: V K
authors.initials: VK
authors.lastname: Sharma
authors.affiliation: Department of Botany, Banaras Hindu University, Varanasi 221005, India.
authors.forename: R N
authors.initials: RN
authors.lastname: Kharwar
authors.affiliation: Department of Chemistry, Banaras Hindu University, Varanasi 221005, India. Electronic address: singhnk_bhu@yahoo.com.
authors.forename: N K
authors.initials: NK
authors.lastname: Singh
mesh_terms: D000900:Anti-Bacterial Agents / Q000494:pharmacology*; D001419:Bacteria / Q000187:drug effects; D001549:Benzamides / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D066241:Carbon-13 Magnetic Resonance Spectroscopy; D018360:Crystallography, X-Ray; D004055:Differential Thermal Analysis; D006801:Humans; D006834:Hydrazines / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D006860:Hydrogen Bonding; D020128:Inhibitory Concentration 50; D008958:Models, Molecular; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D055620:Optical Phenomena; D066244:Proton Magnetic Resonance Spectroscopy; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity; D013696:Temperature
chemical_list: C571816:2-hydroxybenzohydrazide; D000900:Anti-Bacterial Agents; D001549:Benzamides; D006834:Hydrazines; C000604101:N'-(4-methoxybenzoyl)hydrazinecarbodithioic acid ethyl ester
keywords: Antibacterial property; Crystal structure; DFT calculation; Hydrogen bonding; NLO property; Thermal stability