Are Bond Critical Points Really Critical for Hydrogen Bonding?

Atoms in Molecules (AIM) theory is routinely used to assess hydrogen bond formation; however its stringent criteria controversially exclude some systems that otherwise appear to exhibit weak hydrogen bonds. We show that a regional analysis of the reduced density gradient, as provided by the recently...

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Published inJournal of chemical theory and computation Vol. 9; no. 8; pp. 3263 - 3266
Main Authors Lane, Joseph R, Contreras-García, Julia, Piquemal, Jean-Philip, Miller, Benjamin J, Kjaergaard, Henrik G
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 13.08.2013
Subjects
Chemical Sciences
or physical chemistry
Theoretical and
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Summary:Atoms in Molecules (AIM) theory is routinely used to assess hydrogen bond formation; however its stringent criteria controversially exclude some systems that otherwise appear to exhibit weak hydrogen bonds. We show that a regional analysis of the reduced density gradient, as provided by the recently introduced Non-Covalent Interactions (NCI) index, transcends AIM theory to deliver a chemically intuitive description of hydrogen bonding for a series of 1,n-alkanediols. This regional definition of interactions overcomes the known caveat of only analyzing electron density critical points. In other words, the NCI approach is a simple and elegant generalization of the bond critical point approach, which raises the title question. Namely, is it the presence of an electron density bond critical point that defines a hydrogen bond or the general topology in the region surrounding it?
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ISSN:1549-9618
1549-9626
DOI:10.1021/ct400420r