Powered by OpenAIRE graph
Found an issue? Give us feedback
addClaim

The strength–length relationship at the light of ab initio computations: does it really hold?

Authors: Emiliana D'Oria; Juan J. Novoa;

The strength–length relationship at the light of ab initio computations: does it really hold?

Abstract

The validity of the so-called strength–length correlation (“the shorter the contact, the stronger it is”) has been evaluated for short O–H⋯O contacts by correlating the MP2 interaction energy with the O–H⋯O distance. This correlation has been carried out for all the dimolecular systems that present short O–H⋯O contacts with the metric expected for hydrogen bonds, within the set of neutron diffraction crystals deposited in the Cambridge Crystallographic Database (CSD). Using the crystal geometry of these dimolecular systems and the 6-31+G(d) basis set, we calculated their MP2 interaction energy (corrected by the BSSE error). We also computed the components of that interaction energy using the IMPT method of Stone. No correlation is found between the MP2 interaction energy and the H⋯O distance when all dimolecular systems are analysed together. The IMPT analysis shows that this is due to the different nature of the interaction energy for charged fragments compared to that for neutral fragments. When the charge⋯charge dimolecular systems are discarded, the interaction energy of the remaining systems is found to follow a trend that roughly resembles the shape of the 1/rO⋯H2 or 1/rO⋯H4 curves (rO⋯H = H⋯O distance), although with very wide deviations. Consequently, one should only use strength–length correlations when the correlated dimolecular systems present a similar behaviour of their interaction energies with the distance.

Related Organizations
  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    20
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Top 10%
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Average
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
20
Average
Top 10%
Average
Upload OA version
Are you the author of this publication? Upload your Open Access version to Zenodo!
It’s fast and easy, just two clicks!