| Yazarlar |
Pelin Koparır
|
|
Kamiran Saraç
Bitlis Eren Üniversitesi, Türkiye |
Öğr. Gör. Dr. Cahit ÖREK
Kastamonu Üniversitesi, Türkiye |
|
Metin Koparır
Fırat Üniversitesi, Türkiye |
| 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 |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | JOURNAL OF MOLECULAR STRUCTURE |
| Dergi ISSN | 0022-2860 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q3 |
| Makale Dili | İngilizce |
| Basım Tarihi | 11-2016 |
| Cilt No | 1123 |
| Sayı | 1 |
| Sayfalar | 407 / 415 |
| Doi Numarası | 10.1016/j.molstruc.2016.07.046 |
| Makale Linki | http://dx.doi.org/10.1016/j.molstruc.2016.07.046 |
| Atıf Sayıları | |
| WoS | 9 |
| SCOPUS | 9 |
| Google Scholar | 17 |
