A Coordination Compound of Copper(II) with Rigid Ligand: Synthesis, Characterization, Crystal Structure, and DFT Calculations

作者：Wang You Song; Wang Cui Juan^*; Zhang Ya Jun; Qiu Guang Mei; Huang Shuai; Zhou Xian Li; Wang Yao Yu

来源：Chinese Journal of Inorganic Chemistry, 2013, 29(1): 127-132.

DOI：10.3969/j.issn.1001-4861.2013.00.002

• coordination compound of copper
• rigid multitopic ligands
• synthesis method
• antiparallel dimer
• DFT calculations

A coordination compound based on copper(II) and rigid multitopic ligands [Cu(dpdapt)(cro)]center dot CH3OH (1) (Hdpdapt=N,N'-di(2-pyridyl)-2,4-diamino-6-pheny-1,3,5-triazine, Hcro= CH2=C(Me)COOH), has been synthesized and characterized through single-crystal X-ray diffraction. Compound 1 crystallized in the space group P2(1)/n and possessed antiparallel dimer motif, which further assembled into a 1D supramolecular chain. In addition, TGA have also been studied. The geometry parameters of complex 1 have been optimized with the B3LYP method of density functional theory (DFT) to explain its coordination behavior. The electronic properties of the complex 1 and free Hdpdapt ligand have been investigated based on the nature bond orbital (NBO) analysis at the B3LYP level of theory which verifies that the synergistic effect have been occurred in the compound. CCDC: 873304.

• 出版日期2013-1-10
• 单位西南交通大学; 西北大学