Interpretation and Prediction of Molecular Reactivities and Design of Synthetic Pathways, Using Electrostatic Potentials, Electric Fields and Other Properties Related to Charge Density Distribution

摘要

Objectives in this project have included the following: (1) The study and elucidation of the reactive properties of certain types of energetic molecules (e.g. nitro derivatives of strained and cage systems, nitroaromatics, etc.). (2) Developing predictive capabilities that allow the design of energetic compounds with improved, performance and diminished sensitivity. (3) The investigation of possible precursors to the target molecules, in order to help determine the most effective synthetic routes. (4) Gaining a better understanding of the factors governing the behavior of certain organophosphorus systems related to chemical defense. (5) The development of new or improved quantitative techniques to help achieve the preceeding objectives. The approach has been a computational one, emphasizing the determination of structures, relative bond strengths, degrees of bond strain, energy differences, and molecular electrostatic potentials (as guides to reactive behavior). To a significant extent, we have developed the analytical tools that have been used in these studies, such as the bond order formulation used to establish relative bond strengths and the bond deviation index introduced earlier as a measure of strain. Keywords: Organophosphorus systems. (AW)