The spectroscopic and physicochemical properties of parent azoles substituted on the nitrogen by a proton, a methyl group, a p‐aminophenyl group and an acetyl group have been gathered. This information on azol‐1‐yl substituents has been treated by principal component analysis and partial least‐squares analysis. The first result of these analyses is that it has been possible to complete some missing properties of azol‐1‐yl substituents, such as pKa for proton loss of some azoles and hydrolysis rates of certain azolides. Another significant result of the chemometric approach is the assignment of the 1‐acetyltetrazole IR and NMR data to one of the two possible isomers.
Effects of the heteroaromatic moiety on spectroscopic properties, pKa and reactivity of azoles: A chemometric study
MUSUMARRA, Giuseppe
1990-01-01
Abstract
The spectroscopic and physicochemical properties of parent azoles substituted on the nitrogen by a proton, a methyl group, a p‐aminophenyl group and an acetyl group have been gathered. This information on azol‐1‐yl substituents has been treated by principal component analysis and partial least‐squares analysis. The first result of these analyses is that it has been possible to complete some missing properties of azol‐1‐yl substituents, such as pKa for proton loss of some azoles and hydrolysis rates of certain azolides. Another significant result of the chemometric approach is the assignment of the 1‐acetyltetrazole IR and NMR data to one of the two possible isomers.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
