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Bifurcate hydrogen bonds. Interaction of intramolecularly H-bonded systems with Lewis bases.
The structure and the hydrogen bonding in the systems formed by the intramolecularly H-bonded systems, namely, maltol, 5, 2,4,6-trinitrophenol, 6, acetylacetone enol, 7, with Lewis bases, phosgene, 8, dioxane, 9, and DMSO, 10, have been studied by density functional theory and MP2 using the 6-311G* basis set.
Diamines Having a C2 Symmetry. Synthesis and Application as Ligands in the Hydrogenation of Prochiral Substrates over Rhodium Complexes
Chiral diamines having a C2 symmetry, (4S,5S)-2,2-dimethyl-4,5-bis(aminomethyl)-1,3-dioxolane and (5S,5'S)-2,2,2',2'-tetramethyl-3,3'-diphenyl-5,5'-bioxazolidine, were synthesized on the basis of
Electrochemical Fluorination of Benzamide and Acetanilide in Anhydrous HF and in Acetonitrile
Electrochemical fluorination of benzamide in anhydrous hydrogen fluoride does not involve the amide group but occurs exclusively at the aromatic ring, yielding isomeric fluoro- and difluorobenzamides
Intramolecular hydrogen bonds in the sulfonamide derivatives of oxamide, dithiooxamide, and biuret. FT-IR and DFT study, AIM and NBO analysis
Abstract The hydrogen bonding in [(1-arylsulfonylamino-2,2,2-trichloro)ethyl]biuret 1, [(1-arylsulfonylamino-2,2,2-trichloro)ethyl]oxamide 2, and
Trifluoromethanesulfonamides and related compounds.
Photoinduced Intramolecular Bifurcate Hydrogen Bond: Unusual Mutual Influence of the Components.
Unexpected shortening of the O-H···O═C component of the bifurcated hydrogen bond upon the formation of the C═O···H-X hydrogen bond was found experimentally, proved theoretically (MP2), and explained by a roundabout interaction of the H-donor (HX) and H-acceptor (C═O) via the system of conjugated bonds.
Single Si-Doped Graphene as a Catalyst in Oxygen Reduction Reactions: An In Silico Study
The 2e OrR mechanism is shown to be very unlikely because the alternative 4e ORR pathway occurring via intermediates with a broken O–O bond is much more exothermic and the new proposed four-electron ORR route was predicted to proceed spontaneously in acidic media at U < 0.99 V and in alkaline media at 0.22.
Ionic liquids on the basis of 2,3,4,6,7,8,9,10-octahydropyrimido-[1,2-a]azepine (1,8-diazabicyclo[5.4.0]undec-7-ene)
New ionic liquids containing alkyl and polyfluoroalkyl substituents and various anions were synthesized from 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepinium ion