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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Çirak, Çagri Sert, Yusuf Suchetan, Parameshwar Adimoole Karakaya, Mustafa Sreenivasa, Swamy |
| Description | Author Affiliation: Karakaya M ( Department of Energy Systems, Faculty of Engineering & Architecture, Sinop University, Sinop 57000, Turkey. Electronic address: mkarakayafizik@hotmail.com.); Sert Y ( Department of Physics, Faculty of Art & Sciences, Bozok University, Yozgat 66100, Turkey); Sreenivasa S ( Department of Studies and Research in Chemistry, Tumkur University, Tumkur 572 103, India.); Suchetan PA ( Department of Chemistry, University College of Science, Tumkur University, Tumkur 572 103, India.); Çirak Ç ( Department of Physics, Faculty of Art & Sciences, Erzincan University, Erzincan 24100, Turkey.) |
| Abstract | In 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 (400-4000cm(-1)) and Laser-Raman spectra (100-4000cm(-1)) of title compound in solid phase have been recorded. Interaction energies, N-Hâ ¯O hydrogen bonds, C-Hâ ¯O and aromatic πâ ¯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-Hâ ¯O hydrogen bonds and πâ ¯π interaction for the both dimer structure have also supported that the M06-2X functional of density functional is more effective. |
| ISSN | 13861425 |
| Volume Number | 142 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-05-05 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Benzene Derivatives Chemistry Sulfonamides Dimerization Hydrogen Bonding Models, Molecular Quantum Theory Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Journal Article Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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