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Mostrando ítems 11-20 de 1012
Combined (13)C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
(Wiley-Blackwell, 2008-11-05)
Structural characterization by NMR spectroscopy and DFT calculations was performed for two dimeric naptho-gamma-pyrones, the polyketides Aurasperone A and Fonsecinone A. Experimental data ((13)C NMR chemical shifts and ...
Synthesis and luminescent properties of new naphthoquinoline lactone derivatives
(2020-11-01)
The multicomponent reaction between tetronic acid (1), 2-aminoanthracene (2) and aromatic aldehydes (3) and the subsequent addition of DDQ produced a series of naphtho [2,3-f]quinoline lactone derivatives (5) in good yield. ...
Substituent effects in the C-13 NMR chemical shifts of alpha-mono-substituted acetonitriles
(Pergamon-elsevier Science LtdOxfordInglaterra, 2007)
Ontogenetic habitat shift of an herbivorous crab: a chemically mediated defense mechanism?
(UNIV VALPARAISO, 2011)
Behavior of [2.2]paracyclophane in magnetic fields: a survey of the magnetic response properties from chemical shift tensor maps
(ELSEVIER SCIENCE PUBLISHERS B.V., 2011)
Correlation between H-1 NMR chemical shifts of hydroxyl protons in n-hexanol/cyclohexane and molecular association properties investigated using density functional theory
(2016)
Association of n-hexanol molecules in cyclohexane forming clusters is studied by DFT and H-1 NMR. Geometry optimization, corrected binding energies, charge distributions, charge transfer energies, and 1H NMR chemical shifts ...
Stereoelectronic and inductive effects on H-1 and C-13 NMR chemical shifts of some cis-1,3-disubstituted cyclohexanes
(John Wiley & Sons LtdChichesterInglaterra, 2006)
Why downfield proton chemical shifts are not reliable aromaticity indicators
(American Chemical Society, 2005-12)
(Chemical Equation Presented) Traces of magnetizability, traces of magnetic shielding at the hydrogen nuclei, and nucleus-independent chemical shift are not reliable aromaticity quantifiers for planar conjugated hydrocarbons. ...
Physics-based method to validate and repair flaws in protein structures
(National Academy of Sciences, 2013-10)
A method that makes use of information provided by the combination of 13Cα and 13Cβ chemical shifts, computed at the density functional level of theory, enables one to (i) validate, at the residue level, conformations of ...