Semiempirical Predictions of Chemical Degradation Reaction Mechanisms of CL-20 as Related to Molecular Structure

October 1, 2004

Journal Article

Semiempirical Predictions of Chemical Degradation Reaction Mechanisms of CL-20 as Related to Molecular Structure

Abstract

Quantum mechanical methods and force field molecular mechanics were used to characterize cage cyclic nitramines and to predict environmental degradation mechanisms. Due to structural similarities it is predicted that, under homologous circumstances, the major environmental RDX degradation pathways should also be effective for CL-20 and similar cyclic nitramines.

Revised: November 10, 2005 | Published: October 1, 2004

Citation

Qasim M.M., J. Furey, H.L. Fredrickson, J.E. Szecsody, C.J. Mcgrath, and R. Bajpai. 2004. Semiempirical Predictions of Chemical Degradation Reaction Mechanisms of CL-20 as Related to Molecular Structure. Structural Chemistry 15, no. 5:493-499. PNNL-SA-41926.