Monomer spectroscopic analysis and dimer interaction energies on N-(4-methoxybenzoyl)-2-methylbenzenesulfonamide by experimental and theoretical approaches

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dc.authoridCirak, Prof.Dr. Cagri/0000-0002-4717-8602
dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
dc.authoridSreenivasa, Swamy/0000-0003-1096-5837
dc.authoridSERT, YUSUF/0000-0001-8836-8667
dc.authoridP. A., Suchetan/0000-0002-0322-4160
dc.contributor.authorKarakaya, Mustafa
dc.contributor.authorSert, Yusuf
dc.contributor.authorSreenivasa, Swamy
dc.contributor.authorSuchetan, Parameshwar Adimoole
dc.contributor.authorCirak, Cagri
dc.date.accessioned2025-03-23T19:37:58Z
dc.date.available2025-03-23T19:37:58Z
dc.date.issued2015
dc.departmentSinop Üniversitesi
dc.description.abstractIn 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 center dot center dot center dot O hydrogen bonds, C-H center dot center dot center dot O and aromatic pi...pi 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 center dot center dot center dot O hydrogen bonds and pi...pi interaction for the both dimer structure have also supported that the M06-2X functional of density functional is more effective. (C) 2015 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.saa.2015.01.107
dc.identifier.endpage177
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.pmid25703361
dc.identifier.scopus2-s2.0-84923239700
dc.identifier.scopusqualityQ1
dc.identifier.startpage169
dc.identifier.urihttps://doi.org/10.1016/j.saa.2015.01.107
dc.identifier.urihttps://hdl.handle.net/11486/6059
dc.identifier.volume142
dc.identifier.wosWOS:000351980400021
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSulfonamide
dc.subjectM06-2X hybrid functional
dc.subjectFT-IR spectra
dc.subjectLaser-Raman spectra
dc.subjectAb initio
dc.titleMonomer spectroscopic analysis and dimer interaction energies on N-(4-methoxybenzoyl)-2-methylbenzenesulfonamide by experimental and theoretical approaches
dc.typeArticle

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