Issue 2, 2016

The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(iii) heteroboroxine complex is not supported by quantum mechanical calculations

Abstract

The non-planarity of the benzene moiety in the crystal of a chelated bismuth(III) heteroboroxine complex was not supported by DFT-D quantum chemical calculations. The observed bent structure of benzene is in fact a superimposition (thermal average) of the ensemble of thermally populated benzene structures in the complex studied.

Graphical abstract: The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(iii) heteroboroxine complex is not supported by quantum mechanical calculations

Supplementary files

Article information

Article type
Communication
Submitted
05 11 2015
Accepted
06 11 2015
First published
06 11 2015
This article is Open Access
Creative Commons BY-NC license

Dalton Trans., 2016,45, 462-465

The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(III) heteroboroxine complex is not supported by quantum mechanical calculations

J. Fanfrlík, R. Sedlak, A. Pecina, L. Rulíšek, L. Dostál, J. Moncóľ, A. Růžička and P. Hobza, Dalton Trans., 2016, 45, 462 DOI: 10.1039/C5DT04381F

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