New chloride-dimethylsulfoxide-iridium(III) complex with histaminium

作者：Lagos Yolanda; Palou Mir Joana; Bauza Antonio; Fiol Juan J^*; Garcia Raso Angel; Terron Angel; Molins Elies; Barcelo Oliver Miguel; Frontera Antonio

来源：Polyhedron, 2015, 102: 735-740.

DOI：10.1016/j.poly.2015.10.036

• Iridium complexes
• Histaminium
• X-ray structure
• Theoretical calculations
• lp-pi/pi-pi/lp-pi interactions assembly

A new chloride-dimethylsulfoxide-iridium(III) complex with histaminium(1+) trans-[(IrCl4)-Cl-III(DMSO-kappa S)(Histamine-H)]center dot 2H(2)O (I) and a precursor mer-[(IrCl3)-Cl-III(DMSO-kappa O)(DMSO-kappa S)(2)] (2) have been synthesized and characterized by spectroscopic techniques and by single crystal X-ray diffraction studies. The nature of an interesting lp-pi/pi-pi/pi-lp assembly found in compound 1 has been deeply studied by means of DFT calculations and several computational tools as NCI (Non-Covalent Interaction) plot and Bader's theory of "atoms in molecules".

• 出版日期2015-12-14