ArticleJournal of molecular modeling2017
Ab initio study of hydrogen bonding in the H
Article in Journal of molecular modeling, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The molecular structures and H-bonding interactions in the phosphinic acid dimer and the complex of phosphinic acid with N,N-dimethylformamide (DMF) were investigated by density functional theory calculations at the B3LYP level of theory. In order to better understand these phenomena, the individual molecules were also studied. The results were compared with previously obtained data for similar H-bonded complexes of phosphoric and phosphorous acids with DMF. Various correlations were found between geometric characteristics and parameters derived from Bader's theory and natural bond orbital analysis. Graphical abstract Irina V. Fedorova and Lyubov P. Safonova. Ab initio study of hydrogen bonding in the H
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