Electrostatic Potentials: A New Method for Interpreting and Predicting Molecular Reactivities and for Designing Synthetic Pathways. Applications to Nitroaromatics, Nitramines and Nitrated
Abstract
The general objectives of this research program have been the determination and prediction, computationally, of the reactive behavior of high- energy molecules and related species, such as intermediates in syntheses. This has involved introducing certain new concepts and techniques, as well as extending the range of applicability of older, established procedures. For instance, one of our aims was to develop a means whereby molecular electrostatic potentials, a very effective tool for elucidating electrophilic reactions, could also be applied to nucleophilic processes. We have sought to achieve a better understanding of the basic factors that determine the reactive properties of certain important classes of high-energy molecules (including nitroaromatics and nitramines) and how these would be altered by various possible modifications of these molecules. One of our specific aims throughout this work has been the development of a greater degree of insight into the factors governing the stabilities of the compounds of interest, and how these stabilities are affected by, for example, various substitiuents on the molecules. Originator furnished keywords include: Electrostatic potentials, Molecular reactivities, Nitroaromatics, Nitroamines, Nitrated Polyhedranes.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 24, 1984
- Accession Number
- ADA150120
Entities
People
- P. Politzer
Organizations
- University of New Orleans