Bond Length–Electron Density Relationships: From Covalent Bonds to Hydrogen Bond Interactions
作者： Ibon Alkorta , Isabel Rozas , José Elguero
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摘要: It is possible to treat bond distances of covalent C-H bonds and C⋯H hydrogen simultaneously assuming a logarithmic relationship with the electron density at critical point. Similar relationships have been found for other X-H/X⋯H bonds. The data used obtaining these equations determined theoretically. All systems fully optimized their densities calculated B3LYP/6-311 + G(d,p) level.
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