Molecular structure and vibrational and chemical shift assignments of (4R)-5-eno-4,7-epidioxy-3,7-O-methyl-1,2-O-(S)-trichloroethylidene-5,6,8-trideoxy-α-D-threo-1,4-furano-4,7-diulo-octose by DFT and ab initio HF calculations
Yazarlar (3)
Doç. Dr. Tuncay KARAKURT
Kırşehir Ahi Evran Üniversitesi, Türkiye
Ondokuz Mayis Üniversitesi, Türkiye
Ege Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Structural Chemistry | ||
| Dergi ISSN | 0022-4766 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 09-2015 |
| Cilt / Sayı / Sayfa | 56 / 5 / 887–899 | DOI | 10.1134/S0022476615050108 |
| Makale Linki | http://link.springer.com/10.1134/S0022476615050108 | ||
| Özet |
| Elemental analyses, single crystal X-ray diffraction method, and H-1 and C-13 NMR spectral techniques are used to synthesize and characterize the crystal structure of 4-diethylamino-2-{[4-(3-methyl-3-phenylcyclobutyl)- thiazol-2-yl]-hydrazonomethyl}-phenol. In order to calculate the molecular geometry along with vibrational frequencies and the gauge including atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the title crystal structure in the ground state, the Hartree-Fock (HF) and density functional theory (DFT) methods with 6-311G(d,p) basis sets are utilized. The assignments of the vibrational frequencies are calculated with the help of the potential energy distribution (PED) analysis using the VEDA 4 software. Experimental data are used for comparison. The molecule contains C-Ha <-O intra-inter-molecular interactions. |
| Anahtar Kelimeler |
| X-ray structure determination | DFT | HF | GIAO | H-1 and C-13 NMR | IR spectra | vibrational assignment |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 2 |
| SCOPUS | 3 |