Communication

Unexpected Higher Stabilisation of Two Classical Antiaromatic Frameworks with a Ruthenium Fragment over Osmium Counterpart: Origin Probed by DFT Calculations

Jingjing Wu,   Yulei Hao,   Ke An and   Jun Zhu  

Chem. Commun., 2015, Accepted Manuscript

DOI: 10.1039/C5CC08291A
Accepted 18 Oct 2015
First published online 19 Oct 2015

Density functional theory (DFT) calculations were carried out to investigate the stability and aromaticity of metallapentalocyclobutadienes. The results reveal unexpected higher stabilisation with a 3d ruthenium fragment over 4d osmium couterpart. Moreover, direct 1−3 metal−carbon bonding in the metallabutadiene unit of these two complexes is negligible.

http://pubs.rsc.org/en/content/articlelanding/2015/cc/c5cc08291a#!divAbstract