A bond-length-bond-order relationship for intermolecular interactions based on the topological properties of molecular charge distributions

Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada B3H 4J3
Chemical Physics Letters (Impact Factor: 1.9). 09/1985; 120(1):80-85. DOI: 10.1016/0009-2614(85)87017-2


Ab initio SCF MO calculations for the hydrogen-bonded complexes between nitriles and hydrogen fluoride suggest a strong linear relationship between the charge density at the hydrogen-bond critical point and the hydrogen-bond energy. Further investigation of the topological properties of the charge density indicates that the generalization of the bond-length-bond-order relationship of CC bonds due to Bader et al. may be extended to intermolecular hydrogen bonding. Calculations at the 6–31G** level, including complete geometry optimization, are reported for the complexes, where R  H, Li, F, Cl, HO, LiO, NC, HCC, CH3 and CH3O.

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