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The Journal of Chemical Physics
Article . 2008 . Peer-reviewed
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Dihydrogen bond cooperativity in (HCCBeH)n clusters

Authors: Alkorta, Ibon; Elguero, José; Solimannejad, Mohammad;

Dihydrogen bond cooperativity in (HCCBeH)n clusters

Abstract

A theoretical study has been carried out on the clusters formed by the association of ethynylhydroberyllium (HC≡CBeH) monomers. The monomer presents a linear disposition with a dipole moment of 0.94 D. Clusters from two to six monomers have been calculated for three different configurations (linear, cyclic with dihydrogen bonds, and cyclic with hydrogen bonds to the π-cloud), the third one being the most stable. The electronic properties of the clusters have been analyzed by means of the atoms in molecules and natural bond orbitals methodologies. Cooperative effects, similar to the ones described for standard hydrogen bonded clusters, are observed in those configurations where dihydrogen bonds are the main interacting force.

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Keywords

Configuration interactions, Electrons, Hydrogen Bonding, Associations, Hydrogen bonds, Association, Molecular clusters, Density functional theory, Organometallic Compounds, Ab initio calculations, Beryllium, Hydrogen

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selected citations
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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!
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