Molecular fragment shape variation index applied to intramolecular interaction studies

Abstract

The fragment shape variation index approach is applied to intramolecular interactions involving C6 aromatic molecular fragments in the special case where the shape-modifying interactions are also caused primarily by other C6 aromatic fragments of the same molecule. This report is a part of a series of studies aimed at the detailed modeling of various components of intramolecular interactions among molecular fragments, including aromatic ring interactions, aromatic ring and non-aromatic conjugated and non-conjugated system interactions, and more general through-space and through-bond interactions. The ultimate purpose of these studies is a better understanding of the electron density shape modifying effects of intramolecular interactions.