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Issue 45, 2010
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Simulation of liquid imidazole using a high-rank quantum topological electrostatic potential

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Abstract

Rigid body molecular dynamics simulations were carried out on pure liquid imidazole at four different temperatures and at 1 atm. Imidazole, which is important both in life science and materials science, is one of the simplest molecules to possess both a lone pair and a π system. These two features are known to benefit from multipolar electrostatics. Here the electrostatic interaction is governed by atomic multipole moments obtained from topologically partitioned ab initio electron densities. The non-electrostatic terms are modeled with Lennard-Jones parameters adjusted to fit the experimental liquid density. All σ values are incrementally increased by one single scaling factor. We report on how the presence of multipolar electrostatics influences the local structure, dynamics and thermodynamics of the liquid compared to electrostatics by atomic point charges. The point charge force field exaggerates the number of π-stacked dimers in the liquid, and underestimates the number of hydrogen-bonded dimers. The effect of the temperature on the local structure of liquid imidazole was analysed using radial and spatial distribution functions.

Graphical abstract: Simulation of liquid imidazole using a high-rank quantum topological electrostatic potential

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Publication details

The article was received on 01 May 2010, accepted on 16 Sep 2010 and first published on 21 Oct 2010


Article type: Paper
DOI: 10.1039/C0CP00417K
Citation: Phys. Chem. Chem. Phys., 2010,12, 15040-15055
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    Simulation of liquid imidazole using a high-rank quantum topological electrostatic potential

    M. S. Shaik, S. Y. Liem, Y. Yuan and P. L. A. Popelier, Phys. Chem. Chem. Phys., 2010, 12, 15040
    DOI: 10.1039/C0CP00417K

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