Unveiling the structural and electronic features of a hexamethylenetetramine complex of zinc 3-hydroxybenzoate: crystal structure, hirshfeld surface, DFT, and molecular docking studies
Yazarlar (5)
Doç. Dr. Giray Buğra AKBABA Kafkas Üniversitesi, Türkiye
Doç. Dr. Füreya Elif ÖZTÜRKKAN Kafkas Üniversitesi, Türkiye
Elaheh Teymouri Universiteit Gent, Belçika
Tuncer Hökelek Hacettepe Üniversitesi, Türkiye
Prof. Dr. Hacali NECEFOĞLU Kafkas Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Inorganica Chimica Acta (Q2) | ||
| Dergi ISSN | 0020-1693 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 02-2026 |
| Cilt / Sayı / Sayfa | 591 / 1 / 123013–0 | DOI | 10.1016/j.ica.2025.123013 |
| Makale Linki | https://doi.org/10.1016/j.ica.2025.123013 | ||
| UAK Araştırma Alanları |
Anorganik Kimya
Spektroskopi
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| Özet |
| A novel dinuclear Zn(II) complex, [Zn₂(3HBA)₄(HMTA)₂]·2H₂O (3HBA: 3-hydroxybenzoate and HMTA: hexamethylenetetramine), has been synthesized and fully characterized by single-crystal X-ray diffraction, FT-IR, NMR, UV–Vis, and DFT studies. The crystal structure reveals a centrosymmetric dimeric framework where each Zn(II) ion adopts a slightly distorted square-pyramidal geometry, coordinated by four bridging 3-hydroxybenzoate anions and one nitrogen atom from a monodentate hexamethylenetetramine (HMTA) ligand. The crystal packing is stabilized through an extensive network of O–H···O, O–H···N, C–H···O, and C–H···N hydrogen bonds, as confirmed by Hirshfeld surface analysis, in which H···H (47.5 %) and H···O/O···H (16.3 %) contacts dominate the intermolecular interactions. The void analysis revealed a low porosity (5.81 %), suggesting a densely packed and mechanically stable lattice … |
| Anahtar Kelimeler |
| 3-Hydroxybenzoic acid | DFT | Hexamethylenetetramine | Molecular docking | Zinc(II) complexes |
Science Direct
Unveiling the structural and electronic features of a hexamethylenetetramine complex of zinc 3-hydroxybenzoate: crystal structure, hirshfeld surface, DFT, and molecular docking studies
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 1 |
| Google Scholar | 1 |