X ray diffraction, Hirshfeld surface, local and global chemical activity studies of a Bis{(E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenolato-N,O-}copper(II) complex
Yazarlar (4)
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Doç. Dr. Serap Uzun Samsun Üniversitesi, Türkiye
Prof. Dr. Mustafa Macit Ondokuz Mayis Üniversitesi, Türkiye
Prof. Dr. Necmi Dege Ondokuz Mayis Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2020) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Ingilizce | Basım Tarihi | 05-2020 |
| Cilt / Sayı / Sayfa | 1208 / 0 / 127874– | DOI | 10.1016/j.molstruc.2020.127874 |
| Makale Linki | http://dx.doi.org/10.1016/j.molstruc.2020.127874 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| Cu (II) complex of (BINO) Cu,(E)-2, 4-di-tert-butyl-6-((3-iodo-4-methylphenylimino) methyl) phenol, has been synthesized and characterized by FT-IR, UV–Vis and X–ray diffraction techniques. The (BINO) Cu complex crystallizes in the triclinic space group P-1 with a= 14.0545 (5) Å, b= 18.5744 (8) Å, c= 20.0541 (7) Å, α= 93.317 (3)°, β= 109.053 (3)°, ɣ= 95.229 (3)°, Z= 4 and Z’= 2, the asymmetric unit contains 2 molecules. X–ray diffraction technique results showed that title complex is in a distorted square environment with τ= 0.0436. Also, Hirshfeld surface (HS) analysis is carried out to understand the molecular interactions (fingerprint plots) and molecular surface contours. The close contacts of H⋯ H/H⋯ H (61.9%) and Cl⋯ H/H⋯ Cl (15.8%) shows a largest portion of total HS. Optimization of the title molecule was studied using B3LYP and M05–2X functionals in DFT method at the LANL2DZ basis set. Theoretical … |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 8 |