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
2015 ◽
Vol 17
(15)
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pp. 10283-10284
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Keyword(s):
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.
2014 ◽
Vol 16
(14)
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pp. 6614-6622
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Keyword(s):
2016 ◽
Vol 18
(46)
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pp. 31973-31974
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1991 ◽
Vol 56
(10)
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pp. 3306-3314
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Keyword(s):
1970 ◽
Vol 14
(10)
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pp. 2669-2669