Are Bond Critical Points Really Critical for Hydrogen Bonding?

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• 作者：Joseph R. Lane ; Julia Contreras-Garc铆a ; Jean-Philip Piquemal ; Benjamin J. Miller ; Henrik G. Kjaergaard
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2013
• 出版时间：August 13, 2013
• 年：2013
• 卷：9
• 期：8
• 页码：3263-3266
• 全文大小：249K
• 年卷期：v.9,no.8(August 13, 2013)
• ISSN：1549-9626

文摘

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?