Monomer spectroscopic analysis and dimer interaction energies onN 4 methoxybenzoyl 2 methylbenzenesulfonamide by experimentaland theoretical approaches
Yazarlar (5)
Prof. Dr. Mustafa KARAKAYA Sinop Üniversitesi, Türkiye
Yusuf Sert Yozgat Bozok University, Türkiye
Swamy Sreenivasa Tumkur University, Hindistan
Parameshwar Adimoole Suchetan Tumkur University, Hindistan
Çaʇri Çirak
Erzincan Binali Yıldırım Üniversitesi, Türkiye
Erzincan Binali Yıldırım Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (Q2) | ||
| Dergi ISSN | 1386-1425 Dergi Bilgileri (2015) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 02-2015 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-05-2015 |
| Cilt / Sayı / Sayfa | 142 / 1 / 169–177 | DOI | 10.1016/j.saa.2015.01.107 |
| Makale Linki | http://www.sciencedirect.com/science/article/pii/S1386142515001286 | ||
| UAK Araştırma Alanları |
Atom, Molekül ve Lazer Fiziği
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| Özet |
| 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 (400–4000 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 … |
| Anahtar Kelimeler |
| Ab initio | FT-IR spectra | Laser-Raman spectra | M06-2X hybrid functional | Sulfonamide |
Science Direct
Monomer spectroscopic analysis and dimer interaction energies onN 4 methoxybenzoyl 2 methylbenzenesulfonamide by experimentaland theoretical approaches
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 5 |
| Scopus | 7 |
| Google Scholar | 8 |