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, cilt.44, sa.2, ss.506-510, 2015 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 44 Sayı: 2
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1039/c4dt03291h
  • Dergi Adı: DALTON TRANSACTIONS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.506-510
  • Yıldız Teknik Üniversitesi Adresli: Hayır

Özet

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.