| Yazarlar |
Doç. Dr. Tuncay KARAKURT
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Alaaddin Çukurovalı
Fırat Üniversitesi, Türkiye |
|
İbrahim Kani
Eskişehir Teknik Üniversitesi, Türkiye |
| Özet |
| A single crystal of 2-(2-(anthracen-9-ylmethylene)hydrazinyl)-4-(3-methyl-3-phenylcyclobutyl)thiazole (C29H25N3S) containing anthracene, thiazole and cyclobutane rings has been synthesised. The synthesised crystal structure was characterised using IR, H-1-NMR and C-13-NMR spectroscopic and X-Ray analysis techniques. In the crystal, neighbouring molecules formed chains along [110] by interconnecting with N-H center dot center dot center dot N hydrogen bonding and pi-pi interactions. The geometrical parameters of the title compound were optimised by Gaussian 09 software in the gas phase and Quantum-Espresso software under Periodic Boundary Conditions (PBC) in the solid phase. Theoretically, IR, NMR spectra, Mulliken, NPA and AIM atomic charges, Hirshfeld surface and frontier molecular orbitals (FMOs) of the title compound were examined. Using the Hirshfeld surface and two-dimensional (2D) fingerprint graphics, the presence of intermolecular interactions in the crystal packing were analysed. The energies of these interactions and their distribution on the crystal structure were shown graphically. In general, it was seen that theoretical calculations were consistent with X-Ray results. |
| Anahtar Kelimeler |
| X-Ray, Quantum-Espresso, solid phase, PBC, Hirshfeld surface |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | MOLECULAR PHYSICS |
| Dergi ISSN | 0026-8976 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2020 |
| Cilt No | 118 |
| Sayı | 15 |
| Sayfalar | 1718224 / |
| Doi Numarası | 10.1080/00268976.2020.1718224 |
| Makale Linki | https://www.tandfonline.com/doi/abs/10.1080/00268976.2020.1718224 |
| Atıf Sayıları | |
| WoS | 3 |
