Are 1,5- and 1,7-dihydrodiimidazo[4,5-b:4′,5′-e]pyrazine the main products of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) alkaline hydrolysis? A DFT study of vibrational spectra

Autor:	Mohammad Qasim, Jerzy Leszczynski, John S. Furey, Yana Kholod, Leonid Gorb, Patricia Honea, Sergiy I. Okovytyy, G.M. Kuramshina, Herbert L. Fredrickson
Rok vydání:	2006
Předmět:	Pyrazine Organic Chemistry Alkaline hydrolysis (body disposal) Tautomer Potential energy Analytical Chemistry Inorganic Chemistry chemistry.chemical_compound chemistry Computational chemistry Density functional theory Fourier transform infrared spectroscopy Scaling Spectroscopy Basis set
Zdroj:	Journal of Molecular Structure. 794:288-302
ISSN:	0022-2860
Popis:	The fully optimized geometries and force fields of the most stable conformation of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane and two tautomers 1,5- and 1,7-dihydrodiimidazo[4,5- b :4′,5′- e ]pyrazine were obtained at the B3LYP level of hybrid density functional theory with the 6-31G(d) basis set. The vibrational frequencies were calculated by scaling of force fields, and the vibrational spectra were interpreted taking into account potential energy distributions. DFT calculations provide good agreement between calculated and experimental vibrational frequencies, obtained for CL-20. The theoretical vibrational spectra of 1,5- and 1,7-dihydrodiimidazo[4,5- b :4′,5′- e ]pyrazine correspond to the experimental FTIR spectrum obtained for the CL-20 alkaline hydrolysis products.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4139e180866e6c5e547162eb2c660005 https://doi.org/10.1016/j.molstruc.2006.02.061 Zobrazit plný text záznamu Full Text from ScienceDirect