2026-10-19T01:35:47Zhttps://ebyu-rdlopen.rawdatalibrary.net/oai/request

oai:ebyu-rdlopen.rawdatalibrary.net:ebyu/152312026-10-18T21:14:27Zopenairedrivercom_ebyu_10000col_ebyu_10001

Monomer spectroscopic analysis and dimer interaction energies on N-(4-methoxybenzoyl)-2-methylbenzenesulfonamide by experimental and theoretical approachesKarakaya, MustafaSert, YusufSreenivasa, SwamySuchetan, Parameshwar AdimooleÇirak, ÇaʇriAb initioFT-IR spectraLaser-Raman spectraM06-2X hybrid functionalSulfonamideBenzene DerivativesDimerizationHydrogen BondingModels, MolecularQuantum TheorySpectroscopy, Fourier Transform InfraredSpectrum Analysis, RamanSulfonamidesCalculationsComplexationDimersHydrogen bondsQuantum chemistryRaman scatteringSpectroscopic analysisSulfur compoundsbenzene derivativeFT-IR spectrumHybrid functionalLaser Raman spectrachemical structurechemistryhydrogen bondinfrared spectroscopyRaman spectrometryIn this study, theoretical harmonic vibrational frequencies and geometric parameters of N-(4-methoxybenzoyl)-2-methylbenzenesulfonamide have been investigated by Hartree-Fock (HF), density functional theory (B3LYP hybrid functional) methods with 6-311++G (d,p) basis set, for the first time. Experimental FT-IR (400-4000 cm-1) and Laser-Raman spectra (100-4000 cm-1) of title compound in solid phase have been recorded. Interaction energies, N-H O hydrogen bonds, C-H⋯O and aromatic π⋯π stacking interactions in dimer structures of the title compound have been evaluated by the calculation methods. The dimer calculations have aimed to present the efficacy and performance of M06-2X hybrid functional on the intermolecular interactions and more strongly bound systems for the corrected and interaction energy by the counterpoise correction procedure. The interaction energies by M06-2X approach give more stable results than HF and B3LYP, extremely. The more strongly bonds, especially, on N-H⋯O hydrogen bonds and π⋯π interaction for the both dimer structure have also supported that the M06-2X functional of density functional is more effective. © 2014 Elsevier B.V. All rights reserved.Elsevier B.V.2015Articlehttps://rdlopen.rawdatalibrary.net/r/ebyu/15231https://doi.org/10.1016/j.saa.2015.01.1071386-1425enSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopyinfo:eu-repo/semantics/openAccessinfo:eu-repo/semantics/articlehttps://ebyu-rdlopen.rawdatalibrary.net/tr/items/ebyu/15231