title: Long, directional interactions in cofacial silicon phthalocyanine oligomers.
abstract: 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.
authors.affiliation: Department of Chemistry, Case Western Reserve University, Cleveland, Ohio 44106, United States. yxy130@case.edu
authors.forename: Yang
authors.initials: Y
authors.lastname: Yang
authors.forename: Brian
authors.initials: B
authors.lastname: Samas
authors.forename: Vance O
authors.initials: VO
authors.lastname: Kennedy
authors.forename: Dainius
authors.initials: D
authors.lastname: Macikenas
authors.forename: Brian L
authors.initials: BL
authors.lastname: Chaloux
authors.forename: Jacob A
authors.initials: JA
authors.lastname: Miller
authors.forename: Richard L
authors.initials: RL
authors.lastname: Speer
authors.forename: John
authors.initials: J
authors.lastname: Protasiewicz
authors.forename: A Alan
authors.initials: AA
authors.lastname: Pinkerton
authors.forename: Malcolm E
authors.initials: ME
authors.lastname: Kenney
mesh_terms: D018360:Crystallography, X-Ray; D007211:Indoles / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D017646:Organosilicon Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013237:Stereoisomerism
chemical_list: D007211:Indoles; D017646:Organosilicon Compounds; C082854:silicon phthalocyanine