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Issue 7, 2017
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Structure and stability of clusters of β-alanine in the gas phase: importance of the nature of intermolecular interactions

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Abstract

We present a theoretical study of neutral clusters of β-alanine molecules in the gas phase, (β-ala)nn ≤ 5. Classical molecular dynamics simulations carried out with different internal excitation energies provide information on the clusters formation and their thermal decomposition limits. We also present an assessment study performed with different families of density functionals using the dimer, (β-ala)2, as a benchmark system. The M06-2X functional provides the best agreement in geometries and relative energies in comparison with the reference values computed with the MP2 and CCSD(T) methods. The structure, stability, dissociation energies and vertical ionization potentials of the studied clusters have been investigated using this functional in combination with the 6-311++G(d,p) basis set. An exhaustive analysis of intermolecular interactions is also presented. These results provide new insights into the stability, interaction nature and formation mechanisms of clusters of amino acids in the gas phase.

Graphical abstract: Structure and stability of clusters of β-alanine in the gas phase: importance of the nature of intermolecular interactions

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Publication details

The article was received on 14 nóv. 2016, accepted on 28 des. 2016 and first published on 13 jan. 2017


Article type: Paper
DOI: 10.1039/C6CP07792G
Citation: Phys. Chem. Chem. Phys., 2017,19, 5465-5476
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    Structure and stability of clusters of β-alanine in the gas phase: importance of the nature of intermolecular interactions

    D. G. Piekarski and S. Díaz-Tendero, Phys. Chem. Chem. Phys., 2017, 19, 5465
    DOI: 10.1039/C6CP07792G

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