Now showing items 1-4 of 4
Solvent-dependent inversion of circular dichroism signal in naproxen: An unusual effect!
(Chirality, 2018-09-01) [Artigo]
The electronic circular dichroism (ECD) spectra of naproxen enantiomers were studied as a function of solvents using experimental (circular dichroism) and theoretical (time-dependent density functional theory) approaches. ...
Solvent Effects on Electronic Circular Dichroism Spectra
(Stereochemistry And Global Connectivity: The Legacy Of Ernest L Eliel, Vol 2, 2017-01-01) [Trabalho apresentado em evento]
The Electronic Circular Dichroism Spectrum (ECD) is a valuable tool to study the unknown absolute configuration of an optically active molecule. And the comparison between experimental data and theoretical computational ...
Solvent-induced Stokes' shift in DCJTB: Experimental and theoretical results
(Journal Of Molecular Structure, 2019-09-15) [Artigo]
The solvent-induced Stokes' shift, which describes the response at different solvents (acetonitrile, chloroform, dichloromethane, 1,4-dioxane, N,N-dimethylformamide, ethanol, heptanol, tetrahydrofuran, and toluene) to a ...
Hypobromous acid, a powerful endogenous electrophile: Experimental and theoretical studies
(Journal Of Inorganic Biochemistry, 2015-05-01) [Artigo]
Hypobromous acid (HOBr) is an inorganic acid produced by the oxidation of the bromide anion (Br-). The blood plasma level of Br- is more than 1,000-fold lower than that of chloride anion (Cl-). Consequently, the endogenous ...