Synthesis, structure, supramolecular assembly inspection by Hirshfeld surface analysis, DFT study and molecular docking inspection of 4, 5-bis (2-chlorophenyl)-8a …
Yazarlar (1)
Prof. Dr. Onur ŞAHİN Sinop Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q2) | ||
| Makale Dili | – | Basım Tarihi | 01-2025 |
| Cilt / Sayı / Sayfa | 1319 / 0 / 139580–0 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S0022286024020933 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| We studied the three-component condensation of 2-chloraldehyde, acetophenone, and thiourea in conjunction with HCl, resulting in the formation of a new compound: 4,5-bis(2-chlorophenyl)-8a-phenylhexahydropyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dithione (CPPD). The compound's structure was affirmed via X-ray diffraction study. The asymmetric unit contained two molecules that were independent relative to crystallography and an ethanol solvent. The difference between independent molecules was explored by dihedral angles between similar rings in both molecular. The difference between molecules was further explored by molecular overlay plot. The supramolecular assembly was supported via diverse intermolecular interactions which were studied through the use of Hirshfeld surface analysis. Electronic structure computations were carried out at the ωb97xd/tzvp level. Natural bonding orbital (NBO), and … |
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