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Mostrando ítems 31-40 de 2031
“Chameleonic” backbone hydrogen bonds in protein binding and as drug targets
(Springer, 2015-10-19)
We carry out a time-averaged contact matrix study to reveal the existence of protein backbone hydrogen bonds (BHBs) whose net persistence in time differs markedly form their corresponding PDB-reported state. We term such ...
Hydrogen bond interactions between acetone and supercritical water
(ROYAL SOC CHEMISTRY, 2010)
Hydrogen bond interactions between acetone and supercritical water are investigated using a combined and sequential Monte Carlo/quantum mechanics (S-MC/QM) approach. Simulation results show a dominant presence of con. ...
A new perfluoromethyl aminoenone derivative and the role of the hydrogen bonding in the intra- and intermolecular interactions
(Elsevier Science Sa, 2018-01)
The structure of a new perfluoromethyl derivative, (Z)-4,4,4-trifluoro-1-(2-hydroxyphenyl)-3-(methylamino)-2-buten-1-one (1), was investigated in both crystalline state and solution since the prototropy enable the existence ...
Layered vanadyl (IV) nitroprusside: Magnetic interaction through a network of hydrogen bonds
(Elsevier Inc, 2016-04)
The hydrogen bond and π-π stacking are two non-covalent interactions able to support cooperative magnetic ordering between paramagnetic centers. This contribution reports the crystal structure and related magnetic properties ...
Effects of hyperconjugative interactions on (1)J(CH) coupling constant for hexamethylenetetramine and adamantane: Theoretical and experimental study
(Soc Brasileira QuimicaSao PauloBrasil, 2007)
The crucial role of H-bonding in the mechanisms of reactions with diamines in aprotic solvents
(Research Trends, 2011-07)
In the widely reported mechanistic studies of Aromatic Nucleophilic Substitutions (ANS) most of the discussions are centered in the nature of the halo-nitro-aromatic substrates, the basicity of the nucleophile and the ...
Crystal structure of (E)-2-(tert-butylamino)-4-(tertbutylimino)naphthalen-1(4H)-one
(2018)
The title compound, C18H24N2O, is the first example of a naphthoquinone imine derivative isolated in the 4-imine/2-amine tautomeric form having bulky alkyl substituents at the N atoms. The molecular conformation is stabilized ...
Crystal structure of (E)-2-(tert-butylamino)-4-(tertbutylimino)naphthalen-1(4H)-one
(2018)
The title compound, C18H24N2O, is the first example of a naphthoquinone imine derivative isolated in the 4-imine/2-amine tautomeric form having bulky alkyl substituents at the N atoms. The molecular conformation is stabilized ...
Intra- and intermolecular hydrogen bonding and conformation in 1-acyl thioureas: An experimental and theoretical approach on 1-(2-chlorobenzoyl)thiourea
(Pergamon-Elsevier Science Ltd, 2015-05)
The vibrational analysis (FT-IR and FT-Raman) for the new 1-(2-chlorobenzoyl)thiourea species suggests that strong intramolecular interactions affect the conformational properties. The X-ray structure determination ...