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Understanding the role of the hydrogen bond donor of the deep eutectic solvents in the formation of the aqueous biphasic systems
(2020-01-01)
Deep eutectic solvents (DES) have been proposed as phase-forming compounds of aqueous biphasic systems (ABS). However, due to DES nature and the high water content of the ABS, their nature and behavior remains controversial. ...
Effects of hyperconjugative interactions on (1)J(CH) coupling constant for hexamethylenetetramine and adamantane: Theoretical and experimental study
(Soc Brasileira QuimicaSao PauloBrasil, 2007)
Regioselectivity of the glycosylation of N-dimethylmaleoyl-protected hexosamine acceptors. An experimental and DFT approach
(Royal Society of Chemistry, 2011-02-11)
Both anomers of the methyl glycoside of 6-O-benzyl-N-dimethylmaleoyl-D-allosamine (6 and 7) are glycosylated exclusively on O3 when reacting with the trichloroacetimidate of peracetylated α-D-galactopyranose (5). This ...
The crystal structure of the hydrogen bonded molecular adduct thiobisphthalimide diphenylamine
(1991)
The structure of the complex (PHL)2S. HN(C6H5)2 has been determined by single-crystal X-ray diffraction methods. The compound crystallizes in the triclinic system, space group P 1, with unit cell dimensions a = 896. 1, b ...
Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage
(Elsevier, 2014-01)
This work presents a bonding study of hydrogen adsorption processes on palladium decorated carbon nanotubes by using the density functional theory (DFT). First, we considered simple decoration models involving single ...
NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle
(American Chemical Society, 2018-06)
NMRspectroscopy is one of the most useful methods for detection andcharacterization of hydrogen bond (H-bond) interactions in biological systems.For H-bonds X-H⋯Y, where X and Y are O or N, it is generally believed that ...
Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength
(Brasil, 2012)
B3LYP calculations, ChelpG atomic charges, and quantum theory of atoms in molecules (QTAIM) integrations were used to investigate the binary (1:1) and ternary (1:2) hydrogen-bonded complexes formed by aziridine (1) and ...
Carbonyl stretch of CH…O hydrogen-bonded methyl acetate in supercritical trifluoromethane
(American Institute of Physics, 2020-08-24)
Infrared spectroscopy in the gas phase was used to study the formation reaction of the CH⋯O hydrogen bonding complex involving the CH group of trifluoromethane, as a hydrogen donor, and the carbonyl group of methyl acetate, ...