Charge Density Study and Role of Hydrogen Bond in trans-[Ni(cyanurate)2(NH3)4] : Comparison between Experiment and Theory
Date Issued
2004
Date
2004
Author(s)
Shen, Hsin-Hui
DOI
zh-TW
Abstract
The six-coordinated complex trans-[Ni(cyan-kN)2(NH3)4] has been characterized in the solid state by X-ray diffraction at 100 K and 298 K. The space group at room temperature is Fmmm with a site symmetry of mmm. While lowering the temperature, the space group changes to Ccmm at 100K and the molecule is located at a site symmetry of 2mm. The main difference that involves phase transition at low temperature is the change of hydrogen-bonding patterns. In order to understand the chemical bonding of the nickel complex and various hydrogen-bonding in this complex, the electron density distribution of the complex is derived using both the single crystal X-ray diffraction and DFT calculations with different kinds of hydrogen bonds. The comparisons are made in d-orbital occupancies at the nickel center and the topological properties associated with the BCP. The pi-delocalization of the ligand will be discussed with reference to the bond ellipticity and Fermi-hole distribution. Results on the electron density distribution will be presented in the form of deformation density, Laplacian maps and the topological properties. The Laplacian maps derived from the experiments agree well with the maps derived theoretically.
Subjects
電荷密度分析
charge density
Type
thesis
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