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

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• 作者：Yang Yang ; Vance O. Kennedy ; James B. Updegraph ; III ; Brian Samas ; Dainius Macikenas ; Brian Chaloux ; Jacob A. Miller ; Erika M. Van Goethem ; Malcolm E. Kenney
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：August 30, 2012
• 年：2012
• 卷：116
• 期：34
• 页码：8718-8730
• 全文大小：721K
• 年卷期：v.116,no.34(August 30, 2012)
• ISSN：1520-5215

文摘

Crystal structures have been determined for the three-member set of cofacial silicon phthalocyanines, ((n-C₆H₁₃)₃SiO)[SiPcO]_1鈥?(Si(n-C₆H₁₃)₃). The staggering angles between adjacent rings in the dimer and trimer of this set are 16掳. 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.