Vibrational and UV spectra, first order hyperpolarizability, NBO and HOMO-LUMO analysis of 4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoyl-benzamide

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dc.contributor.authorMuthu, S
dc.contributor.authorRajamani, T
dc.contributor.authorKarabacak, M
dc.contributor.authorAsiri, AM
dc.date.accessioned2024-07-18T12:03:21Z
dc.date.available2024-07-18T12:03:21Z
dc.description.abstractIn this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4000-100 cm(-1) and 4000-400 cm(-1), respectively, for 4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoyl-benzamide (C16H16O3N3SCl) molecule. Theoretical calculations were performed by density functional theory (DFT) method using 6-31G(d,p) and 6-311G(d,p) basis sets. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The frontier orbital energy gap and dipole moment illustrates the high reactivity of the title molecule. The first order hyperpolarizability (beta(0)) and related properties (mu, alpha, and Delta alpha) of the molecule were also calculated. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The UV-vis spectrum of the compound was recorded in the region 200-400 nm in ethanol and electronic properties such as excitation energies, oscillator strength and wavelength were calculated by TD-DFT/B3LYP method. Molecular electrostatic potential (MEP) and HOMO-LUMO energy levels are also constructed. The thermodynamic properties of the title compound were calculated at different temperatures. (C) 2013 Elsevier B.V. All rights reserved.
dc.identifier.issn1386-1425
dc.identifier.other1873-3557
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/9068
dc.language.isoEnglish
dc.publisherPERGAMON-ELSEVIER SCIENCE LTD
dc.subjectNONLINEAR-OPTICAL PROPERTIES
dc.subjectFT-IR SPECTRA
dc.subjectAB-INITIO HF
dc.subjectDENSITY-FUNCTIONAL THEORY
dc.subjectMOLECULAR-CONFORMATION
dc.subjectDFT CALCULATIONS
dc.subjectRAMAN-SPECTRA
dc.subjectMETHANESULFONAMIDE
dc.subjectACID
dc.titleVibrational and UV spectra, first order hyperpolarizability, NBO and HOMO-LUMO analysis of 4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoyl-benzamide
dc.typeArticle

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