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

Jindřich Fanfrlík, Robert Sedlak, Adam Pecina, Lubomír Rulíšek, Libor Dostál, Ján Moncóľ, Aleš Růžička, Pavel Hobza
2016 Dalton Transactions  
The competition of two σ-hole(Bi)⋯π interactions is responsible for disorder of the benzene moiety in the crystal of bismuth(iii) heteroboroxine–benzene complex.
doi:10.1039/c5dt04381f pmid:26600006 fatcat:ghn564u4mjapvg3rgli2yppsky