Title
Long directional interactions (LDIs) in oligomeric cofacial silicon phthalocyanines and other oligomeric and polymeric cofacial phthalocyanines
Document Type
Article
Publication Date
2012
Department/School
Geography and Geology
Abstract
Crystal structures have been determined for the three-member set of cofacial silicon phthalocyanines, ((n-C6H13)(3)SiO)[SiPcO](1-3)(Si(n-C6H13)(3)). The staggering angles between adjacent rings in the dimer and trimer of this set are similar to 16 degrees. 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.
Link to Published Version
Recommended Citation
Yang, Y., Kennedy, V. O., Updegraph, J. B., Samas, B., Macikenas, D., Chaloux, B., … Kenney, M. E. (2012). Long directional interactions (LDIs) in oligomeric cofacial silicon phthalocyanines and other oligomeric and polymeric cofacial phthalocyanines. Journal of Physical Chemistry A, 116(34), 8718–8730. doi:10.1021/jp3025182