Abstract

Comparative Study of Decomposition Adsorption of Sarin on Znn o_n and Cdn o_n (n=1,4), by Theoretical Method

Farrokh Roya Nikmaram

DOI : http://dx.doi.org/10.13005/ojc/330226

Abstract:

The calculations of the electronic and structural properties for interactions of Sarin with ZnnOn and CdnOn (n=1,4) have been conducted by B3LYP/6-31++G(d,p) level of DFT method. The ZnO affects on disconnection of propyl bond of Sarin and Cd4O4 interacts with Fluorine atom of Sarin. The results of Radial Distribution Function (RDF) show that the interaction of Sarin is probable at 380 K with ZnO as covalent bond and at 308 K with Cd4O4 by Van der waals forces.

Keywords:

Sarin; ZnnOn; CdnOn; Decomposition; DFT; RDF

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