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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
- 1.0458449 - ÚOCHB 2017 RIV GB eng J - Journal Article
Fanfrlík, Jindřich - Sedlák, Robert - Pecina, Adam - Rulíšek, Lubomír - Dostál, L. - Moncól, J. - Růžička, A. - Hobza, Pavel
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.
Dalton Transactions. Roč. 45, č. 2 (2016), s. 462-465. ISSN 1477-9226. E-ISSN 1477-9234
R&D Projects: GA ČR GBP208/12/G016; GA ČR(CZ) GA14-31419S
Institutional support: RVO:61388963
Keywords : crystal structures * arene complexes * sigma hole
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.029, year: 2016
http://pubs.rsc.org/en/content/articlepdf/2016/dt/c5dt04381f
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.
Permanent Link: http://hdl.handle.net/11104/0258729
Number of the records: 1