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A theoretical and experimental study to unequivocal structural assignment of tetrahydroquinoline derivatives
(2013-06-24)
The tetrahydroquinoline derivatives can be easily synthesized through Povarov reaction and have several important biological activities. This work describes a comparative study for the unequivocal assignment of molecular ...
A theoretical study of the Duff reaction: Insights into its selectivity
(Royal Society of Chemistry, 2016-10)
The Duff reaction is one of the most employed methods for the ortho-formylation of phenols; however, not much is truly known about its mechanism. Using DFT calculations, we disclose the first theoretical study regarding ...
Theoretical study of the Borono–Mannich reaction with Pinacol Allenylboronate
(American Chemical Society, 2020-05-04)
A DFT study of the mechanism of the Borono-Mannich reaction using benzylamine and piperidine as representative examples of primary and secondary amines with pinacol allenylboronate is presented. The study shows that both ...
Theoretical study of the internal rotation of the hydroxylic group of the enol form of guanine
(2003)
Emphasis was placed in the present work on a density functional theory and Hartree-Fock study of the internal rotation of the hydroxylic group of the enol form of guanine. This was achieved by monitoring the behavior of ...
EXPERIMENTAL AND THEORETICAL STUDY OF SHYNTESIS OF N-ALKYL-NITROIMIDAZOLES.
(UNIV ANTIOQUIA, FAC QUIMICA FARMACEUTICA, 2010)
In this work we realized and experimental and theoretical study of the N-alkylation of nitroimidazoles. The N-alkyl-2-methyl-nitroimidazoles correspond to biologically active molecules, obtained by reaction of 2-methyl-5 ...