Crystallographic, spectroscopic (FTIR and NMR) and quantum computational calculation studies on bis(2-methoxy-4-(( E )-prop-1-enyl)phenyl)oxalate
Yazarlar (3)
Prof. Dr. Cem Cüneyt ERSANLI Sinop Üniversitesi, Türkiye
Dr. Öğr. Üyesi Günay Kaya Kantar Recep Tayyip Erdoğan Üniversitesi, Türkiye
Prof. Dr. Selami Şaşmaz Recep Tayyip Erdoğan 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 (2017) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 09-2017 |
| Cilt / Sayı / Sayfa | 1143 / 1 / 318–327 | DOI | 10.1016/j.molstruc.2017.04.032 |
| Makale Linki | https://doi.org/10.1016/j.molstruc.2017.04.032 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| In this paper, we report first, a new synthesis of bis(2-methoxy-4-((E)-prop-1-enyl)phenyl)oxalate, namely, C22H22O6, (I). Then, we present detailed FTIR, 1H NMR, 13C NMR spectroscopies and single-crystal X-ray diffraction techniques, Hartree-Fock (HF) and Density Functional Theory (DFT) molecular orbital calculation study of the title compound. Compound (I) crystallizes in the monoclinic space group P21/c, with Z = 2 in cells with a = 6.3440(5)Å, b = 10.1098(9)Å, c = 16.1899(15)Å, V = 1035.65(16)Å3 and displays weak C-H⋯O intermolecular interaction which contributes to crystal packing. The molecular geometry was also calculated using the Gaussian03W software, and structure was optimized using the HF and DFT/B3LYP methods with the 6-31G(d,p) basis set at the ground state. The harmonic vibrational frequencies, 1H and 13C NMR chemical shifts of I were calculated using the same method with the 6 … |
| Anahtar Kelimeler |
| Crystal structure | DFT | HF | Oxalate | Spectral analysis |
Science Direct
Crystallographic, spectroscopic (FTIR and NMR) and quantum computational calculation studies on bis(2-methoxy-4-(( E )-prop-1-enyl)phenyl)oxalate
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 32 |
| Scopus | 34 |
| Google Scholar | 42 |