Theoretical study of Rh(I) and Rh(III) bis(isonitrile) complexes as promising reagents for synthesis of N-heterocyclic carbenes |
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| Authors: | A. S. Novikov A. I. Dement’ev Yu. N. Medvedev |
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| Affiliation: | 1. Moscow Pedagogical State University, ul. Malaya Pirogovskaya 1, Moscow, 119991, Russia
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| Abstract: | The properties of the [RhCl(PH3)(CNMe)2] and [RhCl3(PH3)(CNMe)2] complexes (relative stability of different isomers, structural features, vibrational frequencies, bond nature, atomic charge distribution, and well as analysis of the MO composition and energies) have been studied by quantum-chemical methods. For the [RhCl(PH3)(CNMe)2] complex, the cis isomer is the most stable one; for the [RhCl3(PH3)(CNMe)2] complex, the cis-mer isomer is the most stable one. In the [RhCl(PH3)(CNMe)2] complex, the moderate ?? back-donation effect is observed. The coordination of C??NMe to the metal should lead to activation of the ligand in nucleophilic addition and cycloaddition reactions with a normal electron distribution and hinder the electrophilic attack at the N atom of isonitrile. |
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