Molecular structure, spectroscopic properties and quantum chemical calculations of 8-t-buthyl-4-methyl-2H-chromen-2-one
Yazarlar (4)
Prof. Dr. Pelin Koparır Forensic Medicine Institute, Türkiye
Prof. Dr. Kamiran Saraç Bitlis Eren Üniversitesi, Türkiye
Öğr. Gör. Dr. Cahit ÖREK Kastamonu Üniversitesi, Türkiye
Prof. Dr. Metin Koparır Fırat 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 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 11-2016 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-11-2016 |
| Cilt / Sayı / Sayfa | 1123 / 1 / 407–415 | DOI | 10.1016/j.molstruc.2016.07.046 |
| Makale Linki | http://dx.doi.org/10.1016/j.molstruc.2016.07.046 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| This study acquaints the 8-t-buthyl-4-methyl-2H-chromen 2-one (II) of by quantum chemical calculations and spectral ways. The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) 1H and 13C NMR chemical shift values of II in the ground state have been calculated utilizing the density functional method (B3LYP) with the 6-31G(d) basis set. The theoretical vibrational frequencies and chemical shift values display well agreement with experimental values. On the other hand, DFT calculations of molecular electrostatic potentials and frontier molecular orbitals of II were implemented at the B3LYP/6-31G(d) level of theory. |
| Anahtar Kelimeler |
| 8-t-Buthyl-4-methyl-2H-chromen-2-one | Coumarins | DFT | FT-IR spectra | NMR |
Science Direct
Molecular structure, spectroscopic properties and quantum chemical calculations of 8-t-buthyl-4-methyl-2H-chromen-2-one
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 9 |
| Scopus | 9 |
| Google Scholar | 18 |