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Elsevier, Chemical Physics Letters, 1-3(507), p. 185-189

DOI: 10.1016/j.cplett.2011.03.055

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Relationships between interaction energy, intermolecular distance and electron density properties in hydrogen bonded complexes under external electric fields

Journal article published in 2011 by I. Mata, I. Alkorta ORCID, E. Espinosa, E. Molins ORCID
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This paper is available in a repository.

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Abstract

The hydrogen bond interaction energy (EHB) of HF⋯HR (R = H, Li, Al, Cl, CCH) complexes under external electric fields is investigated in terms of the bonding distance and of several properties at the bond critical point. All these properties can be used for the estimation of EHB, being the positive curvature along the hydrogen bond path the most suited for the application to experimental electron densities.