Conradie J
Department of Chemistry, University of the Free State, 9300 Bloemfontein, Republic of South Africa.
Dalton Trans. 2015 Jan 28;44(4):1503-15. doi: 10.1039/c4dt02268h.
Density functional theory (DFT) results on the geometry, energies and charges of selected Rh-β-diketonato reactants, products and transition states are discussed. Various DFT techniques are used to increase our understanding of the orientation of ligands coordinated to Rh, to identify the lowest energy geometry of possible geometrical isomers and to get a molecular orbital understanding of ground and transition states. Trends and relationships obtained between DFT calculated energies and charges, experimentally measured values and electronic parameters describing the electron donating power of groups and ligands, enable the design of ligands and complexes of specific reactivity.
讨论了密度泛函理论（DFT）关于选定的铑-β-二酮反应物、产物和过渡态的几何结构、能量和电荷的结果。使用了各种DFT技术来加深我们对与铑配位的配体取向的理解，确定可能的几何异构体的最低能量几何结构，并从分子轨道角度理解基态和过渡态。DFT计算的能量和电荷、实验测量值以及描述基团和配体给电子能力的电子参数之间获得的趋势和关系，有助于设计具有特定反应活性的配体和配合物。
