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dc.contributor.authorLane, Joseph R.
dc.contributor.authorContreras-García, Julia
dc.contributor.authorPiquemal, Jean-Philip
dc.contributor.authorMiller, Benjamin J.
dc.contributor.authorKjaergaard, Henrik G.
dc.identifier.citationLane, J. R., Contreras-García, J., Piquemal, J.-P., Miller, B. J., & Kjaergaard, H. G. (2013). Are bond critical points really critical for hydrogen bonding? Journal of Chemical Theory and Computation, 9(8), 3263-3266.en_NZ
dc.description.abstractAtoms 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?en_NZ
dc.publisherAmerican Chemical Societyen_NZ
dc.relation.ispartofJournal of Chemical Theory and Computation
dc.titleAre bond critical points really critical for hydrogen bonding?en_NZ
dc.typeJournal Articleen_NZ
dc.relation.isPartOfJournal of Chemical Theory and Computationen_NZ

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