title: Theoretical evidence of metal-induced structural distortions in a series of bipyrimidine-based ligands.
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 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.
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy. vincenzo.barone@sns.it.
authors.forename: Camille
authors.initials: C
authors.lastname: Latouche
authors.forename: Huriye
authors.initials: H
authors.lastname: Akdas-Kilig
authors.forename: Jean-Pierre
authors.initials: JP
authors.lastname: Malval
authors.forename: Jean-Luc
authors.initials: JL
authors.lastname: Fillaut
authors.forename: Abdou
authors.initials: A
authors.lastname: Boucekkine
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
mesh_terms: D008024:Ligands; D008670:Metals / Q000737:chemistry*; D008962:Models, Theoretical; D015394:Molecular Structure; D011743:Pyrimidines / Q000737:chemistry*
chemical_list: D008024:Ligands; D008670:Metals; D011743:Pyrimidines; C030986:pyrimidine