Structural Chemistry

, Volume 9, Issue 4, pp 243–247 | Cite as

Bond Length–Electron Density Relationships: From Covalent Bonds to Hydrogen Bond Interactions

Abstract

It is possible to treat bond distances of covalent C-H bonds and C⋯H hydrogen bonds simultaneously assuming a logarithmic relationship with the electron density at the bond critical point. Similar relationships have been found for other X-H/X⋯H bonds. The data used for obtaining these equations have been determined theoretically. All the systems have been fully optimized and their electron densities calculated at the B3LYP/6-311 + + G(d,p) level.

Hydrogen bonds electron density bond critical points DFT calculations Pauling's bond order bond length 

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Copyright information

© Plenum Publishing Corporation 1998

Authors and Affiliations

  1. 1.Instituto de Quimica MédicaCSICMadridSpain

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