Long Directional Interactions (LDIs) in Oligomeric Cofacial Silicon Phthalocyanines and Other Oligomeric and Polymeric Cofacial Phthalocyanines

Crystal structures have been determined for the three-member set of cofacial silicon phthalocyanines, ((n-C6H13)3SiO)­[SiPcO]1–3(Si­(n-C6H13)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...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2012-08, Vol.116 (34), p.8718-8730
Main Authors: Yang, Yang, Kennedy, Vance O, Updegraph, James B, Samas, Brian, Macikenas, Dainius, Chaloux, Brian, Miller, Jacob A, Van Goethem, Erika M, Kenney, Malcolm E
Format: Article
Language:English
Subjects:
Crystal structure
Crystallography, X-Ray
Dimerization
Dimers
Indoles - chemistry
Models, Molecular
Molecular Conformation
Organosilicon Compounds - chemistry
Oxygen - chemistry
Physical chemistry
Polymers - chemical synthesis
Polymers - chemistry
Separation
Silicon
Spectroscopy
Spectrum Analysis
Staggering
Trimers
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Summary:Crystal structures have been determined for the three-member set of cofacial silicon phthalocyanines, ((n-C6H13)3SiO)­[SiPcO]1–3(Si­(n-C6H13)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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp3025182