Reply to the 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) ◽  
pp. 10285-10286
Author(s):  
Guillaume Fayet ◽  
Benoit Minisini ◽  
Patricia Rotureau
Keyword(s):  
Theoretical Study ◽  
Chem Phys ◽  
Nitro Compounds ◽  
Decomposition Reactions ◽  
Aromatic Nitro Compounds ◽  
Decomposition Mechanisms ◽  
Aromatic Nitro ◽  
Phys Chem Chem Phys

Decomposition reactions of trinitrobutane.

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) ◽  
pp. 10283-10284 ◽  
Author(s):  
Vitaly G. Kiselev
Keyword(s):  
Theoretical Study ◽  
Branching Ratios ◽  
Chem Phys ◽  
Nitro Compounds ◽  
Aromatic Nitro Compounds ◽  
Radical Decomposition ◽  
Entropy Of Activation ◽  
Enthalpy And Entropy ◽  
Aromatic Nitro ◽  
Phys Chem Chem Phys

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.

Comment on “Pressure-induced structural and valence transition in AgO” by C. Hou, J. Botana, X. Zhang, X. Wang and M. Miao, Phys. Chem. Chem. Phys., 2016, 18, 15322

2016 ◽  
Vol 18 (46) ◽  
pp. 31973-31974 ◽  
Author(s):  
Mariana Derzsi ◽  
Wojciech Grochala
Keyword(s):  
Electronic Structure ◽  
Recent Article ◽  
Theoretical Study ◽  
Mixed Valence ◽  
Chem Phys ◽  
External Pressure ◽  
Valence Transition ◽  
Mixed Valence Compound ◽  
Phys Chem Chem Phys

The recent article by Hou et al. has focused on a theoretical study of mixed valence compound AgO in order to elucidate the nature of the electronic structure of this system as a function of external pressure.

Quantitative Estimation of Aromatic Nitro Compounds

1954 ◽  
Vol 26 (7) ◽  
pp. 1238-1240 ◽  
Author(s):  
Enno. Wolthuis ◽  
Stephen. Kolk ◽  
Luke. Schaap
Keyword(s):  
Quantitative Estimation ◽  
Nitro Compounds ◽  
Aromatic Nitro Compounds ◽  
Aromatic Nitro
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