Formaldehyde decomposition through profiles of global reactivity indices

Elango, M. ; Parthasarathi, R. ; Subramanian, V. ; Sarkar, U. ; Chattaraj, P. K. (2005) Formaldehyde decomposition through profiles of global reactivity indices Journal of Molecular Structure (Theochem), 723 (1-3). pp. 43-52. ISSN 0166-1280

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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.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
Keywords:Formaldehyde Decomposition; Density Functional Theory; Chemical Hardness; Electrophilicity; IRC
ID Code:71204
Deposited On:24 Nov 2011 09:00
Last Modified:24 Nov 2011 09:00

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