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
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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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 1â3, 15 June 2008, Pages 12-17
Journal: Journal of Molecular Structure: THEOCHEM - Volume 858, Issues 1â3, 15 June 2008, Pages 12-17
نویسندگان
Shuang Mao, Xuemei Pu, Laicai Li, Ning-Bew Wong, Anmin Tian,