Comment on “Decomposition mechanisms of trinitroalkyl compounds: a theoretical study from aliphatic to aromatic nitro compounds” by G. Fayet, P. Rotureau, B. Minisini, Phys. Chem. Chem. Phys., 2014, 16, 6614-Reference-Cited by-同舟云学术

Comment on “Decomposition mechanisms of trinitroalkyl compounds: a theoretical study from aliphatic to aromatic nitro compounds” by G. Fayet, P. Rotureau, B. Minisini, Phys. Chem. Chem. Phys., 2014, 16, 6614

Published:2015 Issue:15 Volume:17 Page:10283-10284
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kiselev Vitaly G.¹²³⁴²

Affiliation:

1. Institute of Chemical Kinetics and Combustion SB RAS

2. Novosibirsk

3. 630090 Russia

4. Novosibirsk State University

Abstract

The approach proposed in the original paper yields spurious contributions to both enthalpy and entropy of activation of barrierless reactions. This renders reaction branching ratios intrinsically biased towards radical decomposition of nitro species.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP04999C

Reference7 articles.

1. Decomposition mechanisms of trinitroalkyl compounds: a theoretical study from aliphatic to aromatic nitro compounds

2. A. Holbrook , M.Pilling and S.Robertson, Unimolecular Reactions, John Wiley & Sons Ltd, Chichester, U.K., 1996

3. Variational Transition State Theory

4. Theoretical Study of the Nitroalkane Thermolysis. 1. Computation of the Formation Enthalpy of the Nitroalkanes, Their Isomers and Radical Products

5. Thermal decomposition of aliphatic nitro-compounds

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