Synthesis, structure, spectroscopic studies (FT-IR, FT-Raman and UV), normal coordinate, NBO and NLO analysis of salicylaldehyde p-chlorophenylthiosemicarbazone

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dc.contributor.authorMuthu, S
dc.contributor.authorPorchelvi, EE
dc.contributor.authorKarabacak, M
dc.contributor.authorAsiri, AM
dc.contributor.authorSwathi, SS
dc.date.accessioned2024-07-18T12:02:43Z
dc.date.available2024-07-18T12:02:43Z
dc.description.abstractThe thiosemicarbazone compound, salicylaldehyde p-chlorophenylthiosemicarbazone (abbreviated as SCPTSC) was synthesized by refluxing equimolar amounts of 4-(4-methyl phenyl)-3-thiosemicarbazide and salicylaldehyde in presence of one drop of conc. H2SO4 in ethanolic medium for one hour and recrystallised from alcohol. The SCPTSC was characterized by FT-IR, FT-Raman, UV spectroscopy and thermal analysis. By using density functional theory (DFT) using B3LYP method with 6-31+G(d,p) and 6-311++G(d,p) basis sets, molecular geometry and vibrational frequencies were calculated and compared with the experimental data. The detailed interpretation of the vibrational spectra was carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. The electronic dipole moment (mu(D)) and the first hyperpolarizability (beta(tot)) values of the investigated molecule were computed by using DFT/B3LYP method with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The stability and charge delocalization of the title molecule were studied by natural bond orbital (NBO) analysis. Mulliken population analysis on atomic charges is also calculated. The molecule orbital contributions were investigated by using the total density of states (TDOS), sum of alpha and beta electron density of states (alpha beta DOS). Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated. (C) 2014 Elsevier B.V. All rights reserved.
dc.identifier.issn0022-2860
dc.identifier.other1872-8014
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/8631
dc.language.isoEnglish
dc.publisherELSEVIER
dc.subjectPYRIDINE 4N-ETHYL THIOSEMICARBAZONE
dc.subjectHOMO-LUMO ANALYSIS
dc.subjectAB-INITIO HF
dc.subjectMOLECULAR-STRUCTURE
dc.subject1ST-ORDER HYPERPOLARIZABILITY
dc.subjectDIMERIC STRUCTURE
dc.subjectDFT
dc.subjectNMR
dc.subjectSPECTRA
dc.subjectACID
dc.titleSynthesis, structure, spectroscopic studies (FT-IR, FT-Raman and UV), normal coordinate, NBO and NLO analysis of salicylaldehyde p-chlorophenylthiosemicarbazone
dc.typeArticle

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