Quantum Chemical Investigations of the Mechanism of Cationic Polymerization.
Summary rept. 1 Oct 79-30 Sep 80,
JOHNS HOPKINS UNIV BALTIMORE MD
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In the research on part I of this project we are carrying out ab-initio quantum chemical calculations and generating electrostatic molecular potential maps for cationic polymerization on energetic monomers, on their interaction with catalysts and on the attack of the monomer-catalyst complexes on the substrates. This research is in support of an ongoing overall project of the Power Program Branch of ONR designed to develop energetic binders for use with energetic propellants. We are pursuing several approaches to the predictions of crystal structures and densities. The first is to calculate from calculations on the super-molecules the SCF intermolecular interaction, separate it into its various components and use these to construct the crystal structure. The second approach is to carry over the concept recently used successfully in calculations for biological systems where the same ab-initio calculations between two or several of such molecules for a large variety of inter-molecular configurations is used to derive atom class-atom pair-pair and three-body potentials which are then used to calculate the intermolecular structure of an arrangement of molecules.
- Atomic and Molecular Physics and Spectroscopy