Binuclear Aromatic C-H Bond Activation at a Dirhenium Site.

Richard D Adams Vitaly A RassolovYuen Onn Wong

Published in: Angewandte Chemie (International ed. in English) (2015)

The electronically unsaturated dirhenium complex [Re2(CO)8(μ-H)(μ-Ph)] (1) has been found to exhibit aromatic C-H activation upon reaction with N,N-diethylaniline, naphthalene, and even [D6]benzene to yield the compounds [Re2(CO)8(μ-H)(μ-η(1)-NEt2C6H4)] (2), [Re2(CO)8(μ-H)(μ-η(2)-1,2-C10H7)] (3), and [D6]-1, respectively, in good yields. The mechanism has been elucidated by using DFT computational analyses, and involves a binuclear C-H bond-activation process.

Keyphrases

amino acid
molecular docking
density functional theory
electron transfer
crystal structure
molecular dynamics simulations