Energetic materials, structure structural analysis

From among the different classes of compounds considered in this work, most of the computational work was done on amines, while less examples are found for nitro compounds and very few for nitroso ones. The different studies may be classified into several major areas (1) conformational analysis and structural investigation (2) spectroscopic experiments and study of chemical effects (3) investigation of chemical reactions mechanism (4) heats of formation and density calculations, especially of high energetic materials. In the following sections we will concentrate on molecular mechanics based research studies, or on such where molecular mechanics calculations played a... 

There have been a number of model studies on these types of compounds with computational analysis being applied to assist in the understanding of molecular structure and reactivity as well as in the estimation of the potential of molecules to act as high energetic materials or molecular building blocks. 

Oyumi, Y, Rheingold, A. L. and Brill, T. B. (1986fc). Thermal decomposition of energetic materials. 16. Solid-phase structural analysis and the thermolysis of l,4-dinitrofurzano[3,4- >]piperazine. J. Phys. Chem., 90,4686-90. [294]... 

Dunlap, B. I., Connolly, J. W. D., and Sabin, J. R. (1979). On first-row diatomic molecules and local density models,/ Chem. Phys. 71, pp. 4993-4999. Eckhardt, C.)., and Gavezzotti, A (2007). Computer simulations and analysis of structural and enei etic features of some crystalline energetic materials,/ Phys. Chem. B 111, 13, pp. 3430-3437. 

Providing structural information for sample components down to nanogram levels, TG/FT-IR applications include decomposition studies of polymers and laminates [ 123]. the analysis of coal, oil shales, and petroleum source rocks [124], [125], and the determination of activation energies [126] and thermal decomposition of energetic materials [127],... 

Oyumi, Y., Rheingold, A.L. and Brill, T.B. (1986) Thermal Decomposition of Energetic Materials 16. Solid-Phase Structural Analysis and the Thermolysis of 1,4-Dinitrofurazano [3,4-b] piperazine Journal of Physical Chemistry 90, 4686-4690,... 

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