کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591697 | 1507012 | 2005 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Formaldehyde decomposition through profiles of global reactivity indices
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Variation of global reactivity descriptors along the two different pathways for formaldehyde decomposition has been investigated in order to analyze the validity of various electronic structure principles of density functional theory. Calculated energetics and geometrical parameters are in good agreement with the previous investigations. The hardness and electrophilicity are, respectively, found to be a pointer of the most stable and the most reactive identity in most cases. Profiles of these quantities, as a function of the reaction coordinates narrate the dependability of the descriptors. The difference in the global reactivity descriptors between a symmetric reaction and a non-symmetrical reaction along the reaction coordinate in the same decomposition pathway has also been analyzed. Our investigation provides useful exploratory guidelines towards the foundation of chemical reactivity descriptors.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 723, Issues 1â3, 20 May 2005, Pages 43-52
Journal: Journal of Molecular Structure: THEOCHEM - Volume 723, Issues 1â3, 20 May 2005, Pages 43-52
نویسندگان
M. Elango, R. Parthasarathi, V. Subramanian, U. Sarkar, P.K. Chattaraj,