A philicity based analysis of adsorption of small molecules in zeolites

Cuan, Angeles ; Galvan, Marcelo ; Chattaraj, Pratim Kumar (2005) A philicity based analysis of adsorption of small molecules in zeolites Journal of Chemical Sciences, 117 (5). pp. 541-548. ISSN 0253-4134

PDF - Publisher Version

Official URL: http://ns1.ias.ac.in/chemsci/Pdf-sep2005/541.pdf

Related URL: http://dx.doi.org/10.1007/BF02708360


Adsorption of small molecules like CH4, CO and NH3 into the acid sites of zeolites is analysed as an interaction between an electrophile and a nucleophile. Global reactivity descriptors like softness and electrophilicity, and local reactivity descriptors like the Fukui function, local softness and local philicity are calculated within density functional as well as Hartree-Fock frameworks using both Mulliken and Hirshfeld population analysis schemes. The HSAB principle and the best electrophile-nucleophile combination suggest that the reaction between the NH3 and Bronsted acid site of the zeolite is the strongest. Interaction between the zeolite and a small probe molecule takes place through the most electrophilic atom of one with the most nucleophilic atom of the other. This result is in conformity with those provided by the frontier orbital theory and the local HSAB principle.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Density Functional Theory; Hartree-fock Calculations; Global and Local Reactivity Descriptors; HSAB Principle; Electrophile; Nucleophile
ID Code:6224
Deposited On:20 Oct 2010 11:32
Last Modified:16 May 2016 16:34

Repository Staff Only: item control page