Molecular interactions between pentacene and imidazolium ionic liquids: A molecular dynamics study

Ida Bagus Hendra Prastiawan, Jingxiang Xu, Yusuke Ootani, Yuji Higuchi, Nobuki Ozawa, Shingo Maruyama, Yuji Matsumoto, Momoji Kubo

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

The structural and energetic aspects of pentacene solvation in several imidazolium ionic liquids was studied by molecular dynamics simulations. The simulations revealed that the first solvation shell consists predominantly of cations and that the cationanion interactions are stronger than the pentaceneion interactions. Our results suggest that ionic liquids consisting of a long-alkyl-chain cation and a relatively less symmetric anion are expected to absorb more pentacene, owing to a weak cationanion interaction and a high total free volume.

Original languageEnglish
Pages (from-to)1154-1157
Number of pages4
JournalChemistry Letters
Volume47
Issue number9
DOIs
Publication statusPublished - 2018

Keywords

  • Lonic liquids
  • Molecular dynamics
  • Pentacene

ASJC Scopus subject areas

  • Chemistry(all)

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