Unexpected higher stabilisation of two classical antiaromatic frameworks with a ruthenium fragment compared to the osmium counterpart: origin probed by DFT calculations

Submitted by Jun Zhu on Fri, 11/06/2015 - 11:02
Authors: 
Jingjing Wu, Yulei Hao, Ke An, Jun Zhu*
Journal: 
Chem. Commun.
Year: 
2016
Volume: 
52
FirstPage-LastPage: 
272-275
Keywords: 
DFT calculations
antiaromaticity
transition metal
Stabilisation
TOC: 
Abstract: 

Density functional theory (DFT) calculations were carried out to investigate the stability and aromaticity of metallapentalocyclobutadienes. The results reveal unexpected higher stabilisation achieved with a 3d ruthenium fragment compared to the 4d osmium counterpart. 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

Doi: 
10.1039/C5CC08291A