Natural molecular fragments, functional groups, and holographic constraints on electron densities†
Abstract
One of the tools of the shape analysis of molecular electron densities, the Density Threshold Progression Approach used in Shape Group studies can also serve as a criterion for the selection of “natural” molecular fragments, relevant to functional group comparisons, reactivity studies, as well as to the study of levels of relative “autonomy” of various molecular regions. The relevance of these approaches to the fragment-based studies of large molecules, such as
- This article is part of the themed collection: Fragment and localized orbital methods in electronic structure theory