Structure of 2-(2-(anthracen-9-ylmethylene)hydrazinyl)-4-(3-methyl-3-phenylcyclobutyl)thiazole by combined X-ray crystallographic and molecular modelling studies
Yazarlar (3)
Prof. Dr. Tuncay KARAKURT Kırşehir Ahi Evran Üniversitesi, Türkiye
Alaaddin Çukurovalı
Firat Üniversitesi, Türkiye
Firat Üniversitesi, Türkiye
İbrahim Kani Eskisehir Technical University, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Molecular Physics | ||
| Dergi ISSN | 0026-8976 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2020 |
| Cilt / Sayı / Sayfa | 118 / 15 / 1718224–0 | DOI | 10.1080/00268976.2020.1718224 |
| Makale Linki | https://www.tandfonline.com/doi/abs/10.1080/00268976.2020.1718224 | ||
| 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, 1H-NMR and 13C-NMR spectroscopic and X-Ray analysis techniques. In the crystal, neighbouring molecules formed chains along [110] by interconnecting with N–H···N hydrogen bonding and π–π 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 … |
| Anahtar Kelimeler |
| X-Ray | Quantum-Espresso | solid phase | PBC | Hirshfeld surface |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 3 |
| SCOPUS | 4 |
| Google Scholar | 5 |