화학공학소재연구정보센터
Chemical Physics Letters, Vol.591, 1-4, 2014
Geometry versus topology: Combined AIM, ELI-D, and ASF analysis of weak intramolecular interactions
The analysis of weak intramolecular interactions in a zincocene related compound uncovers a dependency of the Atoms In Molecules and Electron Localizability Indicator topology against the C-a-H-a center dot center dot center dot H-b and H-a center dot center dot center dot H-b-C-b angles: for sharp angles (<100 degrees), no saddle point is generated. For medium angles (<120 degrees), an ELI-D saddle point is formed. If one angle becomes larger than ca. 120 degrees, an AIM bond critical point is generated. A virial path is exhibited if one angle exceeds ca. 130 degrees. If an H atom is involved in more than one weak interaction, exceptions are found. No influence of the H-a center dot center dot center dot H-b distance is observed. (C) 2013 Elsevier B.V. All rights reserved.