Synthesis, characterization and DFT-based investigation of a novel trinuclear singly-chloro-bridged copper(II)-1-vinylimidazole complex
Acta Chimica Slovenica, vol.63, no.3, pp.646-653, 2016 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 63 Issue: 3
- Publication Date: 2016
- Doi Number: 10.17344/acsi.2016.2475
- Journal Name: Acta Chimica Slovenica
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.646-653
- Keywords: 1-vinylimidazole, DFT/TD-DFT, Singly-chloro-bridged, Trinuclear copper(II)
- Open Archive Collection: AVESIS Open Access Collection
- Ondokuz Mayıs University Affiliated: Yes
Abstract
A novel trinuclear copper(II) complex [Cu3(μ-Cl)2Cl4(1-Vim)6] with monodentate 1-vinylimidazole (1-Vim) and chloro ligands has been prepared and experimentally characterized by elemental analysis, thermogravimetry (TGA, DTG, DTA), X-ray single crystal diffractometry, TOF-MS and FT-IR spectroscopies. The electronic and structural properties of the complex were further investigated by DFT/TD-DFT methods. Density functional hybrid method (B3LYP) was applied throughout the calculations. The calculated UV-Vis results based on TD-DFT approach were simulated and compared with experimental spectrum. Based on the data obtained, DFT calculations have been found in reasonable accordance with experimental data.