Intramolecular n-type proton/hydrogen network in basic structures of vitamin B6 investigated by IRMPD spectroscopy was written by Fraschetti, Caterina;Guarcini, Laura;Speranza, Maurizio;Filippi, Antonello. And the article was included in International Journal of Mass Spectrometry in 2019.Computed Properties of C8H10ClNO3 The following contents are mentioned in the article:
A combined IRMPD and DFT study of the isomeric forms of protonated pyridoxine, pyridoxamine and pyridoxal has allowed to establish the spectroscopic and some peculiar structural features of these basic components of the vitamin B6 group in the gas phase, with the aim to offer a standpoint free from the environmental effects, which could help in understanding their behavior in the condensed phase typical of biol. systems. The imine-enamine and the neutral-zwitterion tautomerism have been considered. Analyzing the exptl. and theor. data a detailed characterization of the protonation sites and intramol. proton/hydrogen bonding interactions emerged. The comparison between exptl. and theor. signals of free N-H and O-H bonds and when they are involved as proton/hydrogen bond donors towards n-acceptors suggests a correspondence between their anharmonicity and the intensity of the IRMPD signals, up to the so called IRMPD transparency. This study involved multiple reactions and reactants, such as 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde hydrochloride (cas: 65-22-5Computed Properties of C8H10ClNO3).
3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde hydrochloride (cas: 65-22-5) belongs to alcohols. The oxygen atom of the strongly polarized O―H bond of an alcohol pulls electron density away from the hydrogen atom. This polarized hydrogen, which bears a partial positive charge, can form a hydrogen bond with a pair of nonbonding electrons on another oxygen atom. Under carefully controlled conditions, simple alcohols can undergo intermolecular dehydration to give ethers. This reaction is effective only with methanol, ethanol, and other simple primary alcohols.Computed Properties of C8H10ClNO3
Referemce:
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