Structure, spectroscopy, and theory calculations of mononuclear mixed-ligand copper(II) complex with malonate and 2-propylimidazole, [Cu(mal)(PIM)2(H2O)]

✍ Scribed by Xian Peng; Guang-Hua Cui; De-Jie Li; Shang-Zhuo Wu; Ya-Mei Yu

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 581 KB
• Volume: 971
• Category: Article
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2010.03.019

✦ Synopsis

A mononuclear copper(II) complex, [Cu(mal)(PIM) 2 (H 2 O)] (1) [mal = malonate dianion, PIM = 2-propylimidazole] has been synthesized and characterized by elemental analysis, IR, UV-Vis, TG-DTA, and single crystal X-ray diffraction. The center Cu(II) atom in the complex has a distorted square-pyramidal geometry, being coordinated by two nitrogen atoms and three oxygen atoms. Density Functional Theory (DFT) with the B3LYP method and time-dependent DFT calculations were performed to provide insight into the structural, electronic, and electronic spectroscopic properties of the complex 1, and the UV-Vis spectrum of the title compound has been discussed on this basis. All the absorption bands in UV-Vis spectrum are mostly p/(P, r) ? d x2-y2 ligand-to-metal charge transfer (LMCT) transition, together with partial d ? d ligand field (LF) transition.