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      https://www.ias.ac.in/article/fulltext/jcsc/117/05/0541-0548

    • Keywords

       

      Density functional theory; Hartree-Fock calculations; Global and local reactivity descriptors; HSAB principle; electrophile; nucleophile

    • Abstract

       

      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 Brönsted 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.

    • Author Affiliations

       

      Angeles Cuán1 2 Marcelo Galván1 3 Pratim Kumar Chattaraj1 4

      1. Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, AP 55-534, México DF - 09340, México
      2. Instituto Mexicano del Petróleo, Programa de Ingeniería Molecular, Eje Lázaro Cárdenas 152, México DF - 07730, México
      3. Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, UK
      4. Department of Chemistry, Indian Institute of Technology, Kharagpur - 721302, India
    • Dates

       
  • Journal of Chemical Sciences | News

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