Molecular fragment shape variation index for functional groups and the holographic properties of electron density

Abstract

For a specific functional group, considered as a molecular fragment, the rest of the molecule produces a range of interactions which influence various properties of the functional group. Considering a family of molecules with the “same” functional group, the range of variations in properties determines the range of chemical reactivity of the functional group, and a similar conclusion is valid for more general molecular fragments. By the application of conventional as well as more advanced indices of fragment properties, including local electron density shape characterization, various shape variation indices can be introduced for fragments, and their relations to the holographic properties of electron densities can be examined.