Theoretical and experimental investigations on molecular structure of bis 2 methoxy 4 allylphenyl oxalate
Yazarlar (4)
Prof. Dr. Zarife Sibel ŞAHİN Sinop Üniversitesi, Türkiye
Günay Kaya Kantar Recep Tayyip Erdoğan Üniversitesi, Türkiye
Selami Şaşmaz Recep Tayyip Erdoğan Üniversitesi, Türkiye
Orhan Büyükgüngör
Ondokuz Mayıs Üniversitesi, Türkiye
Ondokuz Mayıs 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 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-01-2016 |
| Cilt / Sayı / Sayfa | 1103 / 0 / 156–165 | DOI | 10.1016/j.molstruc.2015.09.009 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0022286015302714 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| The aim of this study is to find out the molecular characteristic and structural parameters that govern the chemical behavior of a new bis(2-methoxy-4-allylphenyl)oxalate compound and to compare predictions made from theory with experimental observations. The title compound, bis(2-methoxy-4-allylphenyl)oxalate (I), (C22H22O6), has been synthesized. The compound has been characterized by elemental analysis, IR, 1H NMR, 13C NMR spectroscopies and single crystal X-ray diffraction techniques. Optimized molecular structure, harmonic vibrational frequencies have been calculated by B3LYP/6-311G(d,p) method using density functional theory (DFT). 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule have been investigated by the Gauge-Invariant Atomic Orbital (GIAO) method. The calculated results show that the predicted geometry can well reproduce structural parameters. To … |
| Anahtar Kelimeler |
| Oxalate | DFT | X-ray | Electronic properties | IR | NMR |
| Atıf Sayıları | |
| Web of Science | 5 |
| Google Scholar | 6 |