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.
Highlights
Molecular behaviours of polynuclear transition metal complexes have been an indispensable subject of numerious researches in coordination chemistry because of their multifarious electronic, magnetic and optical properties.[1,2,3] These prominent features essentially stem from the existence and the adjacent positions of two or more metallic centers in the same molecular unit
In case of our study reported a novel mono-chloro-bridged trinuclear complex consisting of two discrete metal(II) centers connected through simple bridging chloro ligands and coordinated with monodentate 1-vinylimidazole ligands and monodentate chloro ligands were prepared and fully characterized
Spin-doublet gas-phase B3LYP optimizations of the complex starting from experimental X-ray geometry was performed employing triple-zeta 6-311G(d) basis set for Cu atoms, double-zeta 6-31G(d) basis set for H, C and N atoms and 6-31G+(d) basis set for more diffuse chlorine atoms
Summary
Molecular behaviours of polynuclear transition metal complexes have been an indispensable subject of numerious researches in coordination chemistry because of their multifarious electronic, magnetic and optical properties.[1,2,3] These prominent features essentially stem from the existence and the adjacent positions of two or more metallic centers in the same molecular unit. Qualitative picture of spectroscopic and structural properties of the complex beyond the experimental data were further investigated in the framework of density functional theory (DFT) and its time-dependent extension (TD-DFT) It is well known from the literature that DFT methods, especially the latter introduced hybrid ones that predict almost all molecular properties from simple organic molecules to more complex systems such as transition metal complexes are superior to other wave-function based electron correlation methods in preference.
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