Electronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods

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dc.contributor.authorRajamani T.
dc.contributor.authorMuthu S.
dc.contributor.authorKarabacak M.
dc.date.accessioned2024-07-22T08:18:31Z
dc.date.available2024-07-22T08:18:31Z
dc.date.issued2013
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 N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule. Theoretical calculations were performed by ab initio RHF and 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 (β0) and related properties (μ, α and Δα) of the molecule were also calculated. Stability of the molecule arising from hyperconjugative interactions and charge delocalization were analyzed using natural bond orbital (NBO) analysis. The results show that electron density (ED) in the σ and π anti-bonding orbitals and second order delocalization energies (E2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. UV-vis spectrum of the compound was recorded in the region 200-500 nm in ethanol and electronic properties such as excitation energies, oscillator strength and wavelength were calculated by TD-DFT/B3LYP, CIS and TD-HF methods using 6-31G(d,p) basis set. Molecular electrostatic potential (MEP) and HOMO-LUMO energy levels are also constructed. The thermodynamic properties of the title compound were calculated at different temperatures and the results reveals the heat capacity (C), and entropy (S) increases with rise in temperature. © 2013 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2013.01.090
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/17342
dc.language.isoEnglish
dc.subjectAbsorption
dc.subjectElectrons
dc.subjectModels, Molecular
dc.subjectMolecular Conformation
dc.subjectNonlinear Dynamics
dc.subjectQuantum Theory
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectStatic Electricity
dc.subjectSulfonamides
dc.subjectThermodynamics
dc.subjectVibration
dc.subjectCalculations
dc.subjectCharge transfer
dc.subjectChemical bonds
dc.subjectDensity functional theory
dc.subjectElectronic properties
dc.subjectSpectrum analysis
dc.subjectSulfur compounds
dc.subjectThermodynamic properties
dc.subjectmethanesulfonamide
dc.subjectsulfonamide
dc.subjectFT-IR
dc.subjectHomo-lumo
dc.subjectNBO analysis
dc.subjectNLO
dc.subjectUV-vis spectra
dc.subjectVibrational analysis
dc.subjectabsorption
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectconformation
dc.subjectelectron
dc.subjectinfrared spectroscopy
dc.subjectnonlinear system
dc.subjectquantum theory
dc.subjectstatic electricity
dc.subjectthermodynamics
dc.subjectultraviolet spectrophotometry
dc.subjectvibration
dc.subjectMolecules
dc.titleElectronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods
dc.typeArticle

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