Lam King Chung, Lam Wai Han, Lin Zhenyang, Marder Todd B, Norman Nicholas C
Department of Chemistry and Open Laboratory of Chirotechnology, Institute of Molecular Technology for Drug Discovery and Synthesis, Hong Kong University of Science and Technology, Clear Water Bay, Kowloon.
Inorg Chem. 2004 Apr 19;43(8):2541-7. doi: 10.1021/ic035248e.
The site preference of boryl ligands in five-coordinate transition metal boryl complexes has been investigated with the aid of density functional theory calculations. The preferred site for a boryl ligand depends on the electron count of the complex under consideration. Our studies show that the very strong sigma-donating boryl ligands choose to occupy coordination sites such that those orbitals accommodating metal d electrons have minimal metal-boryl sigma-antibonding character.
借助密度泛函理论计算，研究了五配位过渡金属硼基配合物中硼基配体的配位位点偏好性。硼基配体的优先配位位点取决于所考虑配合物的电子数。我们的研究表明，具有很强σ给电子能力的硼基配体倾向于占据配位位点，使得容纳金属d电子的那些轨道具有最小的金属 - 硼基σ反键特征。
