Aqueous imidazole solutions: A structural perspective from simulations with high-rank electrostatic multipole momentsCitation formats

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Aqueous imidazole solutions: A structural perspective from simulations with high-rank electrostatic multipole moments. / Liem, Steven Y.; Shaik, Majeed S.; Popelier, Paul L A.

In: Journal of Physical Chemistry B, Vol. 115, No. 39, 06.10.2011, p. 11389-11398.

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Liem, Steven Y. ; Shaik, Majeed S. ; Popelier, Paul L A. / Aqueous imidazole solutions: A structural perspective from simulations with high-rank electrostatic multipole moments. In: Journal of Physical Chemistry B. 2011 ; Vol. 115, No. 39. pp. 11389-11398.

Bibtex

@article{1e80a77cdb274a1c88622ffbdab8d247,
title = "Aqueous imidazole solutions: A structural perspective from simulations with high-rank electrostatic multipole moments",
abstract = "Imidazole is a small but important molecule occurring as a structure fragment in systems from amino acids, over ionic liquids, to synthetic polymers. Here we focus on the structure and dynamics of imidazole in water at ambient conditions, using both radial and spatial distribution functions. Molecular dynamics simulations were carried out for various imidazole concentrations, using a traditional point-charge potential and a high-rank multipolar potential. The difference in the description of the electrostatics leads to sizable quantitative differences (e.g., the diffusion coefficient) but also qualitative differences in the local structure. In contrast to a point-charge potential, the multipolar potential favors hydrogen-bonded chainlike imidazole dimers over stacked dimers. {\textcopyright} 2011 American Chemical Society.",
author = "Liem, {Steven Y.} and Shaik, {Majeed S.} and Popelier, {Paul L A}",
year = "2011",
month = oct,
day = "6",
doi = "10.1021/jp2053234",
language = "English",
volume = "115",
pages = "11389--11398",
journal = "The Journal of Physical Chemistry Part B",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "39",

}

RIS

TY - JOUR

T1 - Aqueous imidazole solutions: A structural perspective from simulations with high-rank electrostatic multipole moments

AU - Liem, Steven Y.

AU - Shaik, Majeed S.

AU - Popelier, Paul L A

PY - 2011/10/6

Y1 - 2011/10/6

N2 - Imidazole is a small but important molecule occurring as a structure fragment in systems from amino acids, over ionic liquids, to synthetic polymers. Here we focus on the structure and dynamics of imidazole in water at ambient conditions, using both radial and spatial distribution functions. Molecular dynamics simulations were carried out for various imidazole concentrations, using a traditional point-charge potential and a high-rank multipolar potential. The difference in the description of the electrostatics leads to sizable quantitative differences (e.g., the diffusion coefficient) but also qualitative differences in the local structure. In contrast to a point-charge potential, the multipolar potential favors hydrogen-bonded chainlike imidazole dimers over stacked dimers. © 2011 American Chemical Society.

AB - Imidazole is a small but important molecule occurring as a structure fragment in systems from amino acids, over ionic liquids, to synthetic polymers. Here we focus on the structure and dynamics of imidazole in water at ambient conditions, using both radial and spatial distribution functions. Molecular dynamics simulations were carried out for various imidazole concentrations, using a traditional point-charge potential and a high-rank multipolar potential. The difference in the description of the electrostatics leads to sizable quantitative differences (e.g., the diffusion coefficient) but also qualitative differences in the local structure. In contrast to a point-charge potential, the multipolar potential favors hydrogen-bonded chainlike imidazole dimers over stacked dimers. © 2011 American Chemical Society.

U2 - 10.1021/jp2053234

DO - 10.1021/jp2053234

M3 - Article

VL - 115

SP - 11389

EP - 11398

JO - The Journal of Physical Chemistry Part B

JF - The Journal of Physical Chemistry Part B

SN - 1520-6106

IS - 39

ER -