Topic
Nitrobenzene
About: Nitrobenzene is a research topic. Over the lifetime, 5285 publications have been published within this topic receiving 83368 citations. The topic is also known as: essence of mirbane & nitrobenzol.
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39 citations
TL;DR: In this article, the synthesis of azobenzene from nitrobenzene hydrogenation in the presence of a heterogeneous catalyst was studied and a detail reaction mechanism was proposed and a suitable kinetic model derived.
39 citations
TL;DR: In this paper, periodic density functional theory (DFT) calculations are performed to systematically investigate the adsorption and hydrogenation mechanism of nitrobenzene to aniline on Pd3/Pt(111) bimetallic surface.
Abstract: Periodic density functional theory (DFT) calculations are performed to systematically investigate the adsorption and hydrogenation mechanism of nitrobenzene to aniline on Pd3/Pt(111) bimetallic surface. The adsorption energies under the most stable configuration of the pertinent species are analyzed, and the activation energies and reaction energies of the possible elementary reactions are obtained. Our calculation results show that the adsorption at the Pd-top-top site through O–O atom is the most stable configuration when the nitrobenzene is perpendicular to the Pd3/Pt(111) bimetallic surface. The hydrogenation mechanism of nitrobenzene on Pd3/Pt(111) bimetallic surface preferentially follows the direct hydrogenation route and fits best the Jackson reaction mechanism. Furthermore, the hydrogenation processes are almost exothermic and the hydrogenation of phenylhydroxylamine is considered as the rate-limiting step with an energetic barrier of 39.89 kcal mol−1.
39 citations
TL;DR: In this article, a polynuclear cluster-based compound (Me2NH2)Eu(L)4(DMA)4 (H2O)6]n (2) was synthesized for detecting Fe(III) ion and nitrobenzene.
Abstract: Employing polynuclear cluster-based nodes can make metal–organic frameworks have higher porosity and good stability. In this work, by using compound [(Me2NH2)Eu(L)(DMA)(H2O)]n (1) as reactant, polynuclear cluster-based [(Me2NH2)Eu5(L)4(DMA)4(H2O)6]n (2) (H4L = 1,3-bis-[3,5-bis(carboxy)phenoxy]propane) can be synthesized successfully. Although two compounds are all three-dimensional microporous anionic frameworks, the water-stability and porosity of compound 2 is higher than that of compound 1. Compound 2 is assembled by two kinds of multinuclear metal units in which one Eu(III) ion center is hexa-coordinated. The luminescence studies exhibited that compound 2 performed a highly selective photoluminescence quenching toward nitrobenzene and Fe(III) ion. So, compound 2 can be possibly developed as a dual functional chemosensor for detecting Fe(III) ion and nitrobenzene. Furthermore, compound 2 also has the potential ability to absorb and remove toxic metal ions from aqueous solution.
39 citations
TL;DR: It is interesting that 2-nitroaniline, possessing both nitro- and amino-group, would dominantly decompose into N2, and to explore the relationship between TN removal and molecular structural characteristics, density functional theory (DFT) method was used to calculate molecular descriptors of all 14 N-containing compounds.
39 citations