Simultaneous Estimation of Two Coupled Hydrogen Bond Geometries from Pairs of Entangled NMR Parameters: The Test Case of 4-Hydroxypyridine Anion

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-chemical investigation of 61 complexes with two hydrogen bonds formed by oxygen and n...

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Detalles Bibliográficos
Autores principales: Tupikina, Elena Yu., Sigalov, Mark V., Tolstoy, Peter M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9229270/
https://www.ncbi.nlm.nih.gov/pubmed/35745047
http://dx.doi.org/10.3390/molecules27123923

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9229270/
https://www.ncbi.nlm.nih.gov/pubmed/35745047
http://dx.doi.org/10.3390/molecules27123923

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