Crystal structure spectroscopic investigations and quantum chemicalcalculation studies of 3aR 6S 7aR 7a bromo 6 methyl 2 4 methylphenyl sulfonyl 1 2 3 6 7 7a hexahydro 3a 6 epoxyisoindole A combined experimental and theoretical studies
Yazarlar (5)
Prof. Dr. Can Alaşalvar Giresun Üniversitesi, Türkiye
Aydin Demircan
Niğde Ömer Halisdemir University, Türkiye
Niğde Ömer Halisdemir University, Türkiye
Prof. Dr. Başak KOŞAR KIRCA Sinop Üniversitesi, Türkiye
Ali Ihsan Pekacar Niğde Ömer Halisdemir University, Türkiye
Orhan Büyükgüngör
Ondokuz Mayis Üniversitesi, Türkiye
Ondokuz Mayis Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2016) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2016 |
| Cilt / Sayı / Sayfa | 1123 / 1 / 213–224 | DOI | 10.1016/j.molstruc.2016.06.039 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0022286016306159 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| The crystal structure and spectroscopic properties of (3aR,6S,7aR)-7a-bromo-6-methyl-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole were determined by X-ray diffraction, IR and 13CNMR and 1H NMR spectroscopy techniques. We investigate molecular and crystal structure of the new sulfonamide, which was derived from an environmental friendly cyclization reaction in water. This work allow to the development of a stereo-selective tandem allylamine isomerization/Diels Alder cyclo-addition sequence led to rapid assembly of complex nitrogen containing heterocycles. The molecular geometry from X-ray determination, vibrational frequencies and NMR shifts values of the title compound in the ground state have been calculated by using CAM-B3LYP and B3LYP methods with 6-311++G(d,p) basis sets. The calculated results show that the optimized geometry can well regenerate the crystal structure and theoretical vibrational frequencies and chemical shift data are in good agreement with experimental data. Besides, it is examined nonlinear optic properties, molecular electrostatic potential map and HOMO-LUMO orbitals of the molecule. |
| Anahtar Kelimeler |
| Crystal structure | Cycloaddition | DFT | Environmentally benign | IMDA | Sulfonamide |
Science Direct
Crystal structure spectroscopic investigations and quantum chemicalcalculation studies of 3aR 6S 7aR 7a bromo 6 methyl 2 4 methylphenyl sulfonyl 1 2 3 6 7 7a hexahydro 3a 6 epoxyisoindole A combined experimental and theoretical studies
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 6 |
| Scopus | 6 |