Denitrohydrogenation of aliphatic nitro compounds.
نویسندگان
چکیده
منابع مشابه
Decomposition mechanisms of trinitroalkyl compounds: a theoretical study from aliphatic to aromatic nitro compounds.
The chemical mechanisms involved in the decomposition of trinitroethyl compounds were studied for both aliphatic and aromatic derivatives using density functional theory calculations. At first, in the case of 1,1,1-trinitrobutane, used as a reference molecule, two primary channels were highlighted among the five investigated ones: the breaking of the C-N bond and the HONO elimination. Then, the...
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We present improved correlations between theoretical and experimental determination of heat of formation of some aliphatic nitro compounds. The method is based on a previously given theoretical procedure, which is ameliorate through the introduction of suitable bond parameters. The comparison with available experimental data and previous theoretical estimation show a quite satisfactory improvem...
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Heats of formation of energetic materials can be obtained either experimentally or theoretically. In order to compare the results of the two methods, some correlation methods were proposed in this study. The molecular structures and heats of formation of nitrobenzenes, nitrotoluenes, nitroanilines, and nitrophenols were calculated by Dewar's AMI and Stewart's PM3 methods. Correlations of heats ...
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A new variant of the NO(2)-to-CO transformation (the Nef reaction) that occurs at room temperature under neutral conditions is uncovered. After the conversion of secondary nitroalkanes to phenylsulfenylketimines, these thiooximes are hydrolyzed quantitatively in situ, in THF-H(2)O at pH 7, by addition of AuBr(3) (but not with other MX(n)!). Adducts arising from asymmetric nitro-Michael and nitr...
متن کاملDirectionality of π-holes in nitro compounds.
A statistical survey of the Cambridge Structural Database reveals that the interaction between the π-holes of nitro groups and electron-rich atoms is somewhat directional. High-level ab initio computations indicate energies up to -6.6 kcal mol(-1).
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ژورنال
عنوان ژورنال: Journal of Synthetic Organic Chemistry, Japan
سال: 1985
ISSN: 0037-9980,1883-6526
DOI: 10.5059/yukigoseikyokaishi.43.121