Single crystal XRD, Hirshfeld surface analysis and computational approach for exploration of novel xanthene derivative
Yazarlar (10)
Youness El Bakri
South Ural State University, Rusya Federasyonu
South Ural State University, Rusya Federasyonu
Malahat Kurbanova
Baku State University, Azerbaycan
Baku State University, Azerbaycan
Atazaz Ahsin
Institute Of Chemistry Chinese Academy Of Sciences, Çin
Institute Of Chemistry Chinese Academy Of Sciences, Çin
Fidan Gurbanova
Delaval, Belçika
Delaval, Belçika
Muhammad Ashfaq University Of Sargodha, Pakistan
Prof. Dr. Onur ŞAHİN Sinop Üniversitesi, Türkiye
Muhammad Nawaz Tahir
University Of Sargodha, Pakistan
University Of Sargodha, Pakistan
Aamna Qamar
University Of Chinese Academy Of Sciences, Çin
University Of Chinese Academy Of Sciences, Çin
Hatem A. Abuelizz
College Of Pharmacy, Suudi Arabistan
College Of Pharmacy, Suudi Arabistan
Rashad Al-Salahi
College Of Pharmacy, Suudi Arabistan
College Of Pharmacy, Suudi Arabistan
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q2) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2025) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 02-2025 |
| Cilt / Sayı / Sayfa | 1321 / 1 / 139896–0 | DOI | 10.1016/j.molstruc.2024.139896 |
| Makale Linki | https://doi.org/10.1016/j.molstruc.2024.139896 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| In order to study the structure-activity relationship of xanthene compound, hexahydro xanthene derivative was synthesized and characterized by single crystal X-rays diffraction. The molecular geometry was described in terms of dihedral angles between various rings present in structure. The stability of the supramolecular assembly was reinforced by multiple intermolecular interactions, which were inspected comprehensively via Hirshfeld surface analysis. DFT study revealed the excellent electronic properties and reactivity of synthesized compound. FMO is employed to uncover the orbitals energies and charge transfer within compound. The contribution of van der Waals forces is minor, while covalent nature of bonding is evidenced by the quantum theory of atoms in molecules (QTAIM) study. The electron transition from nonbonding orbitals (LP) to antibonding (LP*) are most prominent donor-acceptor interactions … |
| Anahtar Kelimeler |
| 1-Oxo-hexahydroxanthenes | Crystal structure | Hirshfeld surface analysis | QTAIM | Supramolecular assembly |
Science Direct
Single crystal XRD, Hirshfeld surface analysis and computational approach for exploration of novel xanthene derivative
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 15 |
| Scopus | 15 |
| Google Scholar | 19 |