Аннотация:
A quantum-chemical study of the dehydration mechanism of CH3NO2 and CH2(NO2)2 molecules has shown that a water molecule eliminates from the respective aci-forms, formation of the latter being the limiting step of the whole process.
Тип публикации:
Статья
Язык публикации: английский
Образец цитирования:
G. M. Khrapkovskii, A. G. Shamov, G. A. Shamov, V. A. Shlyapochnikov, “A theoretical study of the formation and destruction of the aci-forms of nitromethane and dinitromethane”, Mendeleev Commun., 7:5 (1997), 169–171
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/mendc4839
https://www.mathnet.ru/rus/mendc/v7/i5/p169
Эта публикация цитируется в следующих 12 статьяx:
G. M. Khrapkovskii, I. V. Aristov, D. L. Egorov, Ya. V. Denisova, E. V. Nikolaeva, “The Effect of Molecular Structure on the Strength of C–NO2 Bonds of Nitropentanes”, Russ. J. Phys. Chem. B, 16:5 (2022), 862
Eleonora D. Ilieva, Galina P. Petrova, Rositca D. Nikolova, Georgi N. Vayssilov, “Computational elucidation of the reaction mechanism for synthesis of pyrrolidinedione derivatives via Nef-type rearrangement – cyclization reaction”, RSC Adv., 8:6 (2018), 3178
G. M. Khrapkovskii, E. V. Nikolaeva, D. L. Egorov, D. V. Chachkov, A. G. Shamov, “Energy barriers to gas-phase unimolecular decomposition of trinitrotoluenes”, Russ J Org Chem, 53:7 (2017), 999
G. М. Khrapkovskii, D. L. Egorov, Е. V. Nikolaeva, D. V. Chachkov, А. G. Shamov, “Effect of molecular structure of nitroalkanes on the C-NO2 bond strength and activation energy of the gas-phase radical decomposition according to the quantum-chemical simulation”, Russ J Gen Chem, 85:8 (2015), 1801
Roman V. Tsyshevsky, Guzel G. Garifzianova, Alexander G. Shamov, Grigorii M. Khrapkovskii, “Methane elimination from n‐pentane”, Int J of Quantum Chemistry, 109:2 (2009), 196
A. G. Shamov, E. V. Nikolaeva, G. M. Khrapkovskii, “Primary steps of the mechanism of gas-phase monomolecular decomposition of nitropropenes, according to results of quantum-chemical calculations (Review)”, Russ J Appl Chem, 82:10 (2009), 1741
Gemma Garrido, Martí Rosés, Clara Ràfols, Elisabeth Bosch, “Acidity of Several Anilinium Derivatives in Pure Tetrahydrofuran”, J Solution Chem, 37:5 (2008), 689
E. A. Mazilov, E. V. Nikolaeva, A. G. Shamov, G. M. Khrapkovskii, “A theoretical study of the mechanism of the gas-phase unimolecular decomposition of N-methylnitramine”, Mendeleev Commun., 17:6 (2007), 359–361
Young Hoon Yeom, Bin Wen, Wolfgang M. H. Sachtler, Eric Weitz, “NOxReduction from Diesel Emissions over a Nontransition Metal Zeolite Catalyst: A Mechanistic Study Using FTIR Spectroscopy”, J. Phys. Chem. B, 108:17 (2004), 5386
G.M. Khrapkovskii, T.F. Shamsutdinov, D.V. Chachkov, A.G. Shamov, “Energy of the O–NO2 bond dissociation and the mechanism of the gas-phase monomolecular decomposition of aliphatic alcohol nitroesters”, Journal of Molecular Structure: THEOCHEM, 686:1-3 (2004), 185
A. G. Shamov, E. V. Nikolaeva, G. M. Khrapkovskii, “Mechanism of gas-phase decomposition of nitroethylene: A theoretical study”, Russ J Gen Chem, 74:8 (2004), 1227
Koop Lammertsma, Prasad V. Bharatam, “Keto ⇌ Enol, Imine ⇌ Enamine, and Nitro ⇌aci-Nitro Tautomerism and Their Interrelationship in Substituted Nitroethylenes. Keto, Imine, Nitro, and Vinyl Substituent Effects and the Importance of H-bonding”, J. Org. Chem., 65:15 (2000), 4662
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