title: Long directional interactions (LDIs) in oligomeric cofacial silicon phthalocyanines and other oligomeric and polymeric cofacial phthalocyanines.
abstract: Crystal structures have been determined for the three-member set of cofacial silicon phthalocyanines, ((n-C(6)H(13))(3)SiO)[SiPcO](1-3)(Si(n-C(6)H(13))(3)). The staggering angles between adjacent rings in the dimer and trimer of this set are ∼16°. The interactions leading to these angles have been investigated by the atoms-in-molecules (AIM) and reduced-density-gradient (RDG) methods. The results show that long directional interactions (LDIs) are responsible for these angles. A survey of the staggering angles in various cofacial phthalocyanines described in the literature has revealed the existence of significant LDIs in a number of them. It is apparent that in many cases the ability of LDIs to dominate the forces giving rise to the staggering angles observed in cofacial phthalocyanines depends on their inter-ring separations.
authors.affiliation: Department of Chemistry, Case Western Reserve University, Cleveland, Ohio 44106, United States.
authors.forename: Yang
authors.initials: Y
authors.lastname: Yang
authors.forename: Vance O
authors.initials: VO
authors.lastname: Kennedy
authors.forename: James B
authors.initials: JB
authors.lastname: Updegraph
authors.forename: Brian
authors.initials: B
authors.lastname: Samas
authors.forename: Dainius
authors.initials: D
authors.lastname: Macikenas
authors.forename: Brian
authors.initials: B
authors.lastname: Chaloux
authors.forename: Jacob A
authors.initials: JA
authors.lastname: Miller
authors.forename: Erika M
authors.initials: EM
authors.lastname: Van Goethem
authors.forename: Malcolm E
authors.initials: ME
authors.lastname: Kenney
mesh_terms: D018360:Crystallography, X-Ray; D019281:Dimerization; D007211:Indoles / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D017646:Organosilicon Compounds / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry; D011108:Polymers / Q000138:chemical synthesis / Q000737:chemistry*; D013057:Spectrum Analysis
chemical_list: D007211:Indoles; D017646:Organosilicon Compounds; D011108:Polymers; C082854:silicon phthalocyanine; D010100:Oxygen