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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

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Dihydrogen bond cooperativity in (HCCBeH)n clusters.

Ibon Alkorta¹, José Elguero, Mohammad Solimannejad

¹Instituto de Química Médica (CSIC), Juan de la Cierva, 3, E-28006 Madrid, Spain. ibon@iqm.csic.es

The Journal of Chemical Physics

|August 22, 2008

Summary

This summary is machine-generated.

This study explores ethynylhydroberyllium clusters, finding cyclic configurations with dihydrogen bonds are most stable. Cooperative effects are observed, similar to hydrogen-bonded systems.

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Area of Science:

Theoretical Chemistry
Computational Chemistry
Quantum Chemistry

Background:

Ethynylhydroberyllium (HC[triple bond]CBeH) is a linear molecule with a notable dipole moment.
Understanding cluster formation is crucial for predicting material properties.

Purpose of the Study:

Investigate the structure and stability of ethynylhydroberyllium clusters.
Analyze the electronic properties and bonding characteristics of these clusters.

Main Methods:

Quantum chemical calculations were performed.
Atoms in Molecules (AIM) and Natural Bond Orbital (NBO) methodologies were employed.
Calculations covered clusters from two to six monomers in various configurations.

Main Results:

The most stable configuration involves cyclic clusters with dihydrogen bonds.
Cooperative effects, analogous to hydrogen bonding, were identified.
Electronic properties were analyzed to understand intermolecular interactions.

Conclusions:

Cyclic ethynylhydroberyllium clusters stabilized by dihydrogen bonds are energetically favorable.
These systems exhibit cooperative bonding phenomena.
The findings contribute to the understanding of non-covalent interactions in beryllium-containing compounds.