Are Bond Critical Points Really Critical for Hydrogen Bonding?

نویسندگان

  • Joseph R Lane
  • Julia Contreras-García
  • Jean-Philip Piquemal
  • Benjamin J Miller
  • Henrik G Kjaergaard
چکیده

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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عنوان ژورنال:
  • Journal of chemical theory and computation

دوره 9 8  شماره 

صفحات  -

تاریخ انتشار 2013