Energy analysis of metal–metal bonding in [RM–MR] (M=Zn, Cd, Hg; R=CH3, SiH3 (cas 13765-44-1), GeH3, C5H5, C5Me5)

Add time:09/27/2019    Source:infona.pl

The metal–metal bonds of the title compounds have been investigated with the help of energy decomposition analysis at the DFT/TZ2P level. In good agreement with experiment, computations yield Hg–Hg bond distance in [H 3 SiHg–HgSiH 3 ] of 2.706Å and Zn–Zn bond distance in [(η 5 -C 5 Me 5 )Zn–Zn(η 5 -C 5 Me 5 )] of 2.281Å. The Cd–Cd bond distances are longer than the Hg–Hg bond distances. Bond dissociation energies (-BDE) for Zn–Zn bonds in zincocene −70.6kcal/mol in [(η 5 -C 5 H 5 ) 2 Zn 2 ] and −70.3kcal/mol in [(η 5 -C 5 Me 5 ) 2 Zn 2 ] are greater amongst the compounds under study. In addition, [(η 5 -C 5 H 5 ) 2 M 2 ] is found to have a binding energy slightly larger than those in [(η 5 -C 5 Me 5 ) 2 M 2 ]. The trend of the M–M bond dissociation energy for the substituents R shows for metals the order GeH 3

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