کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1411994 1501918 2006 15 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
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
چکیده انگلیسی

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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 794, Issues 1–3, 7 August 2006, Pages 288–302
نویسندگان
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