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Are Bond Critical Points Really Critical for Hydrogen Bonding?

2013; American Chemical Society; Volume: 9; Issue: 8 Linguagem: Inglês

10.1021/ct400420r

1549-9626

Joseph R. Lane, Julia Contreras‐García, Jean‐Philip Piquemal, Benjamin John Miller, Henrik G. Kjaergaard,

Free Radicals and Antioxidants

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?