Simultaneous Estimation of Two Coupled Hydrogen Bond Geometries from Pairs of Entangled NMR Parameters: The Test Case of 4-Hydroxypyridine Anion was written by Tupikina, Elena Yu.;Sigalov, Mark V.;Tolstoy, Peter M.. And the article was included in Molecules in 2022.Application of 626-64-2 This article mentions the following:
The computational method for estimating the geometry of two coupled hydrogen bonds with geometries close to linear using a pair of spectral NMR parameters was proposed. The method was developed based on the quantum-chem. investigation of 61 complexes with two hydrogen bonds formed by oxygen and nitrogen atoms of the 4-hydroxypyridine anion with OH groups of substituted methanols. The main idea of the method is as follows: from the NMR chem. shifts of nuclei of atoms forming the 4-hydroxylpyridine anion, we select such pairs, whose values can be used for simultaneous determination of the geometry of two hydrogen bonds, despite the fact that every NMR parameter is sensitive to the geometry of each of the hydrogen bonds. For these parameters, two-dimensional maps of dependencies of NMR chem. shifts on interat. distances in two hydrogen bonds were constructed. It is shown that, in addition to chem. shifts of the nitrogen atom and quaternary carbon, which are exptl. difficult to obtain, chem. shifts of the carbons and protons of the CH groups can be used. The performance of the proposed method was evaluated computationally as well on three addnl. complexes with substituted alcs. It was found that, for all considered cases, hydrogen bond geometries estimated using two-dimensional correlations differed from those directly calculated by quantum-chem. methods by not more than 0.04 鑴? In the experiment, the researchers used many compounds, for example, Pyridin-4-ol (cas: 626-64-2Application of 626-64-2).
Pyridin-4-ol (cas: 626-64-2) belongs to pyridine derivatives. Pyridine has a dipole moment and a weaker resonant stabilization than benzene (resonance energy 117 kJ璺痬ol閳? in pyridine vs. 150 kJ璺痬ol閳? in benzene). Pyridine groups exist in countless molecules, and their applications include catalysis, drug design, molecular recognition, and natural product synthesis.Application of 626-64-2