Computational Study of Intramolecular Heterocyclic Ring Formation with Cyclic Phosphazenes.
Year: 2014
Type: article
Abstract: . This study focuses on the relative energies of reactivity of hexachlorophosphazene to understand their geometry and the complexes they likely form. We compare diols, amino alcohols, and diamines with a carbon linker of 1-7 atoms. These heteroatom chains are attached to a single phosphorus atom or adjoining phosphorus atoms to form ring structures of geminal, vicinal (cis), and vicinal (trans) moieties. We find that the reactivities of "heteroatom caps" are predicted to be O,O (diol) > N,O (amino alcohol) > N,N (diamine). These results can be used to predict energetics and thus the stability of new compounds for biomedical and industrial applications.
Source: PubMed
Authors: Whelton A Miller, Preston B Moore
Institutions: University of Pennsylvania, University of the Sciences
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2284417007