Are Bond Critical Points Really Critical for Hydrogen Bonding?
نویسندگان
چکیده
منابع مشابه
Are Bond Critical Points Really Critical for Hydrogen Bonding?
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 ...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2013
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct400420r