The investigation of different properties of Sarin: A theoretical study

Subject Areas : Journal of Physical & Theoretical Chemistry

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Received: 2014-06-02 Accepted : 2014-06-02 Published : 2013-10-01

Keywords: Sarin, Quantum Mechanic, Chemical warfare,

Abstract :

At the present study, different properties of Sarin with the formula [(CH3)2CHO]CH3POF was studiedin gas phase. Geometrical optimizations of Sarin, single point calculation, NMR and Electricalparameters were carried out in gas phase with the Hartee -Fock method coupled to 6-31g* basis setsfor all atoms. The results obtained from a comparison between tables and charts came up fordiscussion and analysis.

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The investigation of different properties of Sarin: A theoretical study