کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418177 1506943 2008 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical predictive study on N7H7 hydronitrogen compounds
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical predictive study on N7H7 hydronitrogen compounds
چکیده انگلیسی
Geometric structures and energy properties of 25 isomers of N7H7 hydronitrogen compounds have been studied at the B3LYP/6-311++G(d,p) level. Atoms in molecules (AIM) and nature bond orbital (NBO) theories are applied to analyze the bond nature and the origin of structure and energy variations. The result indicates that the hyperconjugation from the lone pair of nitrogen to the neighboring NN bond plays an important role in the NN bond length variation and the relative stability of the 25 isomers can be attributed to the steric and hyperconjugative effects. G3MP2 calculations show that the heats of formation (HOFs) of all the isomers, especially those of the cyclic isomers, are positive and large, suggesting their potential to be energy molecules. Furthermore, the HOFs of the cyclic isomers decrease with increase of the number of substituents.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 858, Issues 1–3, 15 June 2008, Pages 12-17
نویسندگان
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