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Theoretical Investigations on the Reactions Mechanisms and Rate Constants of Organic Peroxides and Haloethers with Several Radicals

Author: RenHe
Tutor: PanXiuMei
School: Northeast Normal University
Course: Physical and chemical
Keywords: Variational transition state Potential energy surface Tunneling theory Rate constants
CLC: O643.12
Type: Master's thesis
Year: 2013
Downloads: 18
Quote: 0
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Abstract


By the quantum chemistry theory, we investigated （CH3）3COOH,（CH3）2CHOOH and CHF2OCF2CHFCl with some radicals reactions. We calculateddynamics properties for the title reactions, such as the rate constants, the temperaturedependence and so on. What’s more, the relative geometries of organic peroxides andhaloethers and the potential energy surface （PES） are obtained. The existing results ofthis work are summarized as follows:1. The theoretical study of the （CH3）3COOH/（CH3）2CHOOH+OH reaction arecalculated using BH&H-LYP, MP2, CCSD（T） and QCISD（T） methods with6-311G（d,p） basis set. The potential energy surfaces （PESs） including geometries,vibrational frequencies are obtained. The reaction enthalpies (Δ Hr,2980) and reactiongibbs free energies (ΔGr,2980) are obtained at the same methods. The rate constantsstudied by variational transition state theory and small-curvature tunneling （CVT/SCT）theory.2. The theoretical investigation on the mechanism of the reactionCHF2OCF2CHFCl+Cl. The frequencies, geometries of all the stationary points arecarried out at the B3LYP/6-311G（d,p）, BH&H-LYP/6-311G（d,p） and CCSD（T）//B3LYP/6-311G（d,p）levels. The theoretical reaction gibbs free energiesΔGr,2980andreaction enthalpies (ΔHr,2980) are also calculated.

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Chemical kinetics,catalysis > Chemical kinetics > The mechanism and kinetics of chemical reactions
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