Crystal structure, spectroscopic investigations and quantum chemical calculation studies of (3aR,6S,7aR)-7a-bromo-6-methyl-2-[(4-methylphenyl)sulfonyl]-1,2,3,6 …
Yazarlar (5)
Can Alaşalvar
Aydın Demircan
Prof. Dr. Başak KOŞAR KIRCA Sinop Üniversitesi, Türkiye
Ali Ihsan Pekacar
Orhan Büyükgüngör Sinop Üniversitesi
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Makale Dili | – | Basım Tarihi | 11-2016 |
| Cilt / Sayı / Sayfa | 1123 / 0 / 213–224 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/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 … |
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