Affiliation:
1. SR University
2. Malla Reddy Engineering College(A)
3. Satavahana University
4. Kakatiya Institute of Technology
5. SRM Institute of Science and Technology
6. Arignar Anna Govt, Arts College
7. Kakatiya University
Abstract
Abstract
Geometry optimization for 2-(2-hydroxy-5-methoxybenzylidene)hydrazinecarbothioamide (HMHC) and 2-(2-hydroxy-5methoxybenzylidene)-N-methylhydrazinecarbothioamide (HMNHC) was attempted using DFT/B3LYP/6-311 + + G(d,p) formalism. The computations identified the existence of both intra-molecular and bifurcated intra-molecular hydrogen bonds in both the molecules. Time-dependent density functional theory (TD-DFT) was employed to simulate Ultra-Violet spectra for both HMHC and HMNHC in order to substantiate experimental spectra in a solution of dimethyl formamide. For the two compounds under investigation, specific global reactivity descriptors were estimated with the help of frontier molecular orbital (FMO) analysis to understand the origin of UV-Vis spectra. Nonlinear optical (NLO) profile, for each of the two molecules, was computed, with in the frame work of the DFT/B3LYP/6-311 + + G(d,p) formalism to determine their utility for NLO applications. NBO analysis of hyper conjugate interactions made it possible to interpret the molecules NLO behavior in terms of intramolecular charge transfer (ICT). The reactive sites around the molecules were identified using Fukui function investigations and Molecular Electrostatic Potential (MEP).
Publisher
Research Square Platform LLC
Reference71 articles.
1. (a) Brockrnan RW, Sidweli RW Shaddix S (1970) Heterocyclic thiosemicarbazones: correlation between structure, inhibition of ribonucleotide reductase, and inhibition of DNA viruses. Proc Soc Exp Biol Med 133:609-614.
2. (b) Park KC, Fouani L, Jansson PJ, Wooi D, Sahni S, Lane D J R, Palanimuthu D, Lok H C, Kovacevic Z, Huang MLH, Kalinowski DS, Richardson D R (2016) Copper and conquer: copper complexes of di-2-pyridylketone thiosemicarbazones as novel anti-cancer therapeutics, Metallomics. 8:874-886.
3. Synthesis of Ni (II) complexes bearing indole-based thiosemicarbazone ligands for interaction with biomolecules and some biological applications;Haribabu J;J Biol Inorg Chem R,2016
4. Synthesis, X-ray crystal structure, DNA/protein binding and DNA cleavage studies of novel copper (II) complexes of N-substituted isatin thiosemicarbazone ligands;Muralisankar M;New J Chem,2016
5. Synthesis, DNA interaction and antimicrobial activities of copper (II) complexes with Schiff base ligands derived from kaempferol and polyamines;Yang XB;Inorg Chem Commun,2012