Synthesis molecular structure spectroscopic analysis thermodynamic parameters and molecular modeling studies of 2 methoxyphenyl oxalate
Yazarlar (4)
Prof. Dr. Zarife Sibel ŞAHİN Sinop Üniversitesi, Türkiye
Kantar Günay Kaya
Prof. Dr. 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 (2015) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2015 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-05-2015 |
| Cilt / Sayı / Sayfa | 1087 / 0 / 104–112 | DOI | 10.1016/j.molstruc.2015.01.039 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0022286015000587 | ||
| 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 (2-methoxyphenyl)oxalate compound and to compare predictions made from theory with experimental observations. The title compound, (2-methoxyphenyl)oxalate, (I), (C16H14O6), 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, 1H and 13C NMR chemical shifts have been investigated by B3LYP/6-31G(d,p) method using density functional theory (DFT). The calculated results show that the predicted geometry can well reproduce structural parameters. In addition, global chemical reactivity descriptors, molecular electrostatic potential map (MEP), frontier molecular orbitals (FMOs), Mulliken … |
| Anahtar Kelimeler |
| DFT | X-ray | Electronic properties | IR | NMR |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 19 |
| Google Scholar | 24 |