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Mostrando ítems 11-20 de 302
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 ...
Simulation of heme using DFT + U: a step toward accurate spin-state energetics
(American Chemical Society, 2007-06-05)
We investigate the DFT + U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic chemistry, these compounds represent a ...
Insights on the mechanism, reactivity and selectivity of fructose and tagatose dehydration into 5-hydroxymethylfurfural: A DFT study
(Computational and Theoretical Chemistry, 2021)
Synthesis, characterization and crystal structure of 2-chloroethyl(methylsulfonyl)methanesulfonate
(Royal Society of Chemistry, 2018-06)
The aim of this study was to evaluate the structural and vibrational properties and biological activity of 2-chloroethyl(methylsulfonyl)methanesulfonate, CH3SO2CH2SO2OCH2CH2Cl (clomesone). The solid-state molecular structure ...
Fluorescence Quantum Yields in Complex Environments from QM-MM TDDFT Simulations: The Case of Indole in Different Solvents
(American Chemical Society, 2020-11)
Fluorescence is commonly exploited to probe microscopic properties. An important example is tryptophan in protein environments, where variations in fluorescence quantum yield, and in absorption and emission maxima, are ...
Estudo mecânico-quântico de derivados metóxi e hidróxi da molécula de benzofuranonaMechanical-quantum study of methoxy and hydroxy derivatives of benzofuranone molecule
(Universidade Federal de UberlândiaBrasilQuímica Industrial, 2018)
A computational study (DFT, MP2, and GIAO-DFT) of substituent effects on protonation regioselectivity in β,β-disubstituted vinyldiazonium cations: Formation of highly delocalized carbenium/diazonium dications
(John Wiley & Sons Ltd, 2010-02)
Protonation reactions were studied by quantum-chemical theoretical methods (DFT and MP2) for a series of β,β-disubstituted vinyldiazonium cations (1+-14+), bearing stabilizing electron-releasing groups (H3CO-, (H3C)2N-, ...
Combined (13)C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
(Wiley-Blackwell, 2014)