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.authorElamurugu Porchelvi E.
dc.contributor.authorKarabacak M.
dc.contributor.authorAsiri A.M.
dc.contributor.authorSwathi S.S.
dc.date.accessioned2024-07-22T08:13:47Z
dc.date.available2024-07-22T08:13:47Z
dc.date.issued2015
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 (μD) and the first hyperpolarizability (βtot) 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 α and β electron density of states (αβDOS). Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated. © 2014 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.molstruc.2014.10.024
dc.identifier.issn00222860
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/16414
dc.language.isoEnglish
dc.publisherElsevier
dc.subjectAromatic polymers
dc.subjectChemical bonds
dc.subjectDensity functional theory
dc.subjectElectronic density of states
dc.subjectMolecular vibrations
dc.subjectMolecules
dc.subjectPhenols
dc.subjectQuantum theory
dc.subjectSpecific heat
dc.subjectThermoanalysis
dc.subjectUltraviolet spectroscopy
dc.subjectVibrations (mechanical)
dc.subjectFTIR and FT-Raman spectra
dc.subjectNBO and NLO
dc.subjectNCA
dc.subjectThiosemicarbazones
dc.subjectUV spectrum
dc.subjectSpectroscopic analysis
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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