RESUMO
Single crystal structures have been determined for the three cofacial, oxygen-bridged, silicon phthalocyanine oligomers, [((CH(3))(3)SiO)(2)(CH(3))SiO](SiPcO)(2-4)[Si(CH(3))(OSi(CH(3))(3))(2)], and for the corresponding monomer. The data for the oligomers give structural parameters for a matching set of three cofacial, oxygen-bridged silicon phthalocyanine oligomers for the first time. The staggering angles between the six adjacent cofacial ring pairs in the three oligomers are not in a random distribution nor in a cluster at the intuitively expected angle of 45° but rather are in two clusters, one at an angle of 15° and the other at an angle of 41°. These two clusters lead to the conclusion that long, directional interactions (LDI) exist between the adjacent ring pairs. An understanding of these interactions is provided by atoms-in-molecules (AIM) and reduced-density-gradient (RDG) studies. A survey of the staggering angles in other single-atom-bridged, cofacial phthalocyanine oligomers provides further evidence for the existence of LDI between cofacial phthalocyanine ring pairs in single-atom-bridged phthalocyanine oligomers.
Assuntos
Indóis/química , Compostos de Organossilício/química , Cristalografia por Raios X , Modelos Moleculares , Estrutura Molecular , Teoria Quântica , EstereoisomerismoRESUMO
The crystal structure of the title compound, [FeCl(2)(C(4)H(8)O(2))(H(2)O)(2)](n), contains six-coordinate Fe(II) atoms in approximately octahedral environments. The Fe(II) atoms have 1 symmetry, i.e. all pairs of identical ligands are trans. The structure consists of polymeric chains made up of dioxane molecules, in the chair conformation with 1 symmetry, linking the Fe(II) centers. The chains are crosslinked by O-H...Cl hydrogen bonds.
