Lau, Justin Kai-Chi published the artcileAbsolute potassium cation affinities (PCAs) in the gas phase, Recommanded Product: 4H-1,2,4-Triazole, the publication is Chemistry – A European Journal (2003), 9(14), 3383-3396, database is CAplus and MEDLINE.
The potassium cation affinities (PCAs) of 136 ligands (20 classes) in the gas phase were established by hybrid d. functional theory calculations (B3-LYP with the 6-311 + G(3df,2p) basis set). For these 136 ligands, 70 exptl. values are available for comparison. Except for five specific PCA values-those of phenylalanine, cytosine, guanine, adenine (kinetic-method measurement), and Me2SO (by high-pressure mass spectrometric equilibrium measurement)-our theor. estimates and the exptl. affinities are in excellent agreement (mean absolute deviation (MAD) of 4.5 kJ mol-1). Comparisons with previously reported theor. PCAs are also made. The effect of substituents on the modes of binding and the PCAs of unsubstituted parent ligands are discussed. Linear relations between Li+/Na+ and K+ affinities suggest that for the wide range of ligands studied here, the nature of binding between the cations and a given ligand is similar, and this allows the estimation of PCAs from known Li+ and/or Na+ affinities. Furthermore, empirical equations relating the PCAs of ligands with their dipole moments, polarizabilities (or mol. weights), and the number of binding sites were established. Such equations offer a simple method for estimating the PCAs of ligands not included in the present study.
Chemistry – A European Journal published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Recommanded Product: 4H-1,2,4-Triazole.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics