Carbon allotropes with triple bond predicted by first-principle calculation: Triple bond modified diamond andT-carbon
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چکیده
منابع مشابه
Cascade radical reaction of substrates with a carbon–carbon triple bond as a radical acceptor
The limitation of hydroxamate ester as a chiral Lewis acid coordination moiety was first shown in an intermolecular reaction involving a radical addition and sequential allylation processes. Next, the effect of hydroxamate ester was studied in the cascade addition-cyclization-trapping reaction of substrates with a carbon-carbon triple bond as a radical acceptor. When substrates with a methacryl...
متن کاملStructure of the diamond (111) surface: Single-dangling-bond versus triple-dangling-bond face.
We present converged first-principles calculations for the atomic and electronic structure of diamond ~111! surfaces based on density-functional theory in the local-density approximation. Singleand triple-danglingbond surfaces with 131, 231, and (A33A3)R30° translational symmetry are studied by means of totalenergy minimizations. The ground-state geometries and electronic band structures are co...
متن کاملIdentification of crucial histidines involved in carbon-nitrogen triple bond synthesis by aldoxime dehydratase.
Aldoxime dehydratase (OxdA), which is a novel heme protein, catalyzes the dehydration of an aldoxime to a nitrile even in the presence of water in the reaction mixture. The combination of site-directed mutagenesis of OxdA (mutation of all conserved histidines in the aldoxime dehydratase superfamily), estimation of the heme contents and specific activities of the mutants, and CD and resonance Ra...
متن کاملCrystal structure of aldoxime dehydratase and its catalytic mechanism involved in carbon-nitrogen triple-bond synthesis.
Aldoxime dehydratase (OxdA), which is a unique heme protein, catalyzes the dehydration of an aldoxime to a nitrile even in the presence of water in the reaction mixture. Unlike the utilization of H(2)O(2) or O(2) as a mediator of catalysis by other heme-containing enzymes (e.g., P450), OxdA is notable for the direct binding of a substrate to the heme iron. Here, we determined the crystal struct...
متن کاملFacile scission of isonitrile carbon–nitrogen triple bond using a diborane(4) reagent
Transition metal reagents and catalysts are generally effective to cleave all three bonds (one σ and two π) in a triple bond despite its high bonding energy. Recently, chemistry of single-bond cleavage by using main-group element compounds is rapidly being developed in the absence of transition metals. However, the cleavage of a triple bond using non-transition-metal compounds is less explored....
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2012
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.86.075151