期刊
DALTON TRANSACTIONS
卷 44, 期 4, 页码 1503-1515出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4dt02268h
关键词
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资金
- South African National Research Foundation
- Central Research Fund of the University of the Free State
- Norwegian supercomputing program NOTUR [NN4654 K]
Density functional theory (DFT) results on the geometry, energies and charges of selected Rh-beta-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.
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