Synthesis, characterization and DFT-based investigation of a novel trinuclear singly-chloro-bridged copper(II)-1-vinylimidazole complex

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Yolcu Z., Demir S., Andaç Ö., Büyükgüngör O.

Acta Chimica Slovenica, vol.63, no.3, pp.646-653, 2016 (SCI-Expanded) identifier identifier

  • 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)
  • 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.