Theoretical evidence of metal-induced structural distortions in a series of bipyrimidine-based ligands

Dalton Trans. 2015 Jan 14;44(2):506-10. doi: 10.1039/c4dt03291h. Epub 2014 Dec 1.


Herein, we report theoretical evidence of the geometric changes occurring upon complexation, for a series of octupolar bipyrimidine-based ligands incorporating the NPh2 terminal donor group. It is shown that ligands 1 and 2 (4,4',6,6'-tetrakis(N,N-diphenylaminostyryl)-[2,2']bipyrimidine and 4,4',6,6'-tetrakis((N,N-diphenyl)-9,9'-dioctyl-9H-fluorene-2-amine)-2,2'-bipyrimidine) exhibit a non-planar geometry with a torsion angle between both pyrimidine moieties of ∼25° and 50° respectively. 1a (complex of 1) becomes planar upon addition of ZnCl2 to the bipyrimidine moiety whereas 2a remains distorted. Furthermore, an assignment of the absorption bands for all compounds is presented.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Ligands
  • Metals / chemistry*
  • Models, Theoretical
  • Molecular Structure
  • Pyrimidines / chemistry*


  • Ligands
  • Metals
  • Pyrimidines
  • pyrimidine