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


Latouche C., Akdas-Kilig H. , Malval J., Fillaut J., Boucekkine A., Barone V.

DALTON TRANSACTIONS, vol.44, no.2, pp.506-510, 2015 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 44 Issue: 2
  • Publication Date: 2015
  • Doi Number: 10.1039/c4dt03291h
  • Journal Name: DALTON TRANSACTIONS
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.506-510

Abstract

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 nonplanar geometry with a torsion angle between both pyrimidine moieties of similar to 25 degrees and 50 degrees 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.