Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity

Physical Chemistry Chemical Physics : PCCP
Xuefei XuDonald G Truhlar

Abstract

We investigate the statistical thermodynamics and kinetics of the 1,5-hydrogen shift isomerization reaction of the 1-butoxyl radical and its reverse isomerization. The partition functions and thermodynamic functions (entropy, enthalpy, heat capacity, and Gibbs free energy) are calculated using the multi-structural torsional (MS-T) anharmonicity method including all structures for three species (reactant, product, and transition state) involved in the reaction. The calculated thermodynamic quantities have been compared to those estimated by the empirical group additivity (GA) method. The kinetics of the unimolecular isomerization reaction was investigated using multi-structural canonical variational transition state theory (MS-CVT) including both multiple-structure and torsional (MS-T) anharmonicity effects. In these calculations, multidimensional tunneling (MT) probabilities were evaluated by the small-curvature tunneling (SCT) approximation and compared to results obtained with the zero-curvature tunneling (ZCT) approximation. The high-pressure-limit rate constants for both the forward and reverse reactions are reported as calculated by MS-CVT/MT, where MT can be ZCT or SCT. Comparison with the rate constants obtained by the s...Continue Reading

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Citations

Feb 23, 2012·The Journal of Physical Chemistry. a·Genny A PangCraig T Bowman
Dec 13, 2012·Faraday Discussions·Armando D EstilloreArthur G Suits
Sep 18, 2012·The Journal of Chemical Physics·Ewa PapajakDonald G Truhlar
Jun 15, 2017·Physical Chemistry Chemical Physics : PCCP·Xiaoyu LiDonald G Truhlar
Nov 23, 2017·Chemical Society Reviews·Junwei Lucas Bao, Donald G Truhlar
Apr 24, 2021·The Journal of Physical Chemistry Letters·Lu Gem GaoXuefei Xu
Jul 28, 2021·Physical Chemistry Chemical Physics : PCCP·L VereeckenH M T Nguyen
Oct 23, 2019·Journal of the American Chemical Society·Lili XingDonald G Truhlar
Mar 12, 2013·Journal of Chemical Theory and Computation·Jingjing Zheng, Donald G Truhlar
Apr 7, 2015·Chemical Reviews·Luc VereeckenMichael J Pilling
Mar 12, 2015·The Journal of Physical Chemistry. a·Yuge JiaoTheodore S Dibble
Feb 12, 2013·The Journal of Physical Chemistry. a·Peng ZhangChung K Law
Nov 24, 2018·Journal of the American Chemical Society·Lili XingDonald G Truhlar

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