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Gontrani L, Russina O, Celso FL, et al. Liquid structure of trihexyltetradecylphosphonium chloride at ambient temperature: an X-ray scattering and simulation study. J Phys Chem B. 2009;113(27):9235-40doi: 10.1021/jp808333a.
Gontrani, L., Russina, O., Celso, F. L., Caminiti, R., Annat, G., & Triolo, A. (2009). Liquid structure of trihexyltetradecylphosphonium chloride at ambient temperature: an X-ray scattering and simulation study. The journal of physical chemistry. B, 113(27), 9235-40. https://doi.org/10.1021/jp808333a
Gontrani, Lorenzo, et al. "Liquid structure of trihexyltetradecylphosphonium chloride at ambient temperature: an X-ray scattering and simulation study." The journal of physical chemistry. B vol. 113,27 (2009): 9235-40. doi: https://doi.org/10.1021/jp808333a
Gontrani L, Russina O, Celso FL, Caminiti R, Annat G, Triolo A. Liquid structure of trihexyltetradecylphosphonium chloride at ambient temperature: an X-ray scattering and simulation study. J Phys Chem B. 2009 Jul 09;113(27):9235-40. doi: 10.1021/jp808333a. PMID: 19527015.
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J Phys Chem B. 2009 Jul 09;113(27):9235-40. doi: 10.1021/jp808333a.

Liquid structure of trihexyltetradecylphosphonium chloride at ambient temperature: an X-ray scattering and simulation study.

The journal of physical chemistry. B

Lorenzo Gontrani, Olga Russina, Fabrizio Lo Celso, Ruggero Caminiti, Gary Annat, Alessandro Triolo

Affiliations

  1. Dipartimento di Chimica, Universita degli Studi di Cagliari, Cittadella universitaria di Monserrato 09042 Monserrato, CA, Italy.

PMID: 19527015 DOI: 10.1021/jp808333a

Abstract

We report on an experimental and simulation study done on a representative room temperature ionic liquid, namely tetradecyltrihexylphosphonium chloride, at ambient conditions. The study was conducted using small and wide angle X-ray scattering and molecular dynamics simulations. Both approaches converge in indicating that this material is characterized by the existence of strong P-Cl interactions (with characteristic distances between 3.5 and 5.0 A) and by the occurrence of nanoscale segregation, despite the symmetric nature of the cation and similarly to other room temperature ionic liquids. A good agreement is found between the structure factor and pair correlation functions obtained from MD simulations and the corresponding experimental observables, thus strongly validating the interaction potential used in the simulations.

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