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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.date.accessioned2013-10-31T22:10:47Z
dc.date.available2013-10-31T22:10:47Z
dc.date.copyright2013-08-13
dc.date.issued2013
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.identifier.urihttps://hdl.handle.net/10289/8137
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.language.isoenen_NZ
dc.publisherAmerican Chemical Societyen_NZ
dc.relation.ispartofJournal of Chemical Theory and Computation
dc.relation.urihttp://pubs.acs.org/doi/abs/10.1021/ct400420ren_NZ
dc.subjectchemistryen_NZ
dc.titleAre bond critical points really critical for hydrogen bonding?en_NZ
dc.typeJournal Articleen_NZ
dc.identifier.doi10.1021/ct400420ren_NZ
dc.relation.isPartOfJournal of Chemical Theory and Computationen_NZ
pubs.begin-page3263en_NZ
pubs.elements-id38756
pubs.end-page3266en_NZ
pubs.issue8en_NZ
pubs.volume9en_NZ


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