| Yazarlar (2) |
Alaaddin Cukurovali
|
|
Tuncay Karakurt
|
| Özet |
| In this study, 5-(diethylamino)-2-((2- (5- (3-methyl-3-phenylcyclobutyl) -6H-1,3,4-thiadiazin-2yl)hydrazono)methyl)phenol single crystal, which is Schiff base, was synthesized. The synthesized crystal structure was confirmed by X-ray diffraction, IR, 1H and 13C NMR spectroscopic techniques. The molecules are linked by two intermolecular (Csingle bondH⋯O and Nsingle bondH⋯N) and an intramolecular (Osingle bondH⋯N) hydrogen bonds. It was observed that the title compound can be in two tautomeric structures. The geometric parameters, 13C-, 1H- NMR and IR spectra and frontier molecular orbitals (FMO) of the title crystal were optimized using the Gaussian 09 package program with DFT theory, as well as the tautomer structures were compared with the IRC (Intrinsic Reaction Coordinate) analysis method. In addition, the lattice energies of two tautomer structures were calculated by Quantum-Espresso ... |
| Anahtar Kelimeler |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of Molecular Structure |
| Dergi Tarandığı Indeksler | |
| Dergi Grubu | Q3 |
| Makale Dili | İngilizce |
| Basım Tarihi | 08-2019 |
| Cilt No | 1189 |
| Sayfalar | 328 / 337 |
