Dihydrogen bond cooperativity in (HCCBeH)n clusters

The Journal of Chemical Physics
Ibon AlkortaMohammad Solimannejad

Abstract

A theoretical study has been carried out on the clusters formed by the association of ethynylhydroberyllium (HC[triple bond]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 pi-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.

References

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Jul 21, 2006·The Journal of Physical Chemistry. B·Marina SanchezJose Elguero
Jul 3, 2008·The Journal of Physical Chemistry. a·Ibon AlkortaJose Elguero

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Citations

Oct 12, 2012·Journal of Molecular Modeling·M Merced Montero-CampilloManuel Yáñez
Jan 24, 2014·Physical Chemistry Chemical Physics : PCCP·Ibon AlkortaOtilia Mó
Jan 13, 2016·The Journal of Physical Chemistry. a·Marta Marin-LunaJosé Elguero
Apr 6, 2020·Journal of Molecular Modeling·M Esmaïl Alikhani
Jul 3, 2009·The Journal of Physical Chemistry. a·Janet E Del BeneJosé Elguero
Aug 13, 2010·The Journal of Physical Chemistry. a·Ibon AlkortaJose Elguero
May 16, 2014·The Journal of Physical Chemistry. a·Laura AlbrechtManuel Yáñez

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Software Mentioned

AIMPAC
AIM2000
MORPHY98
GAUSSIAN

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