OKE spectroscopy and molecular dynamics simulations of nonpolar and polar molecules in ionic liquids

Quitevis E. L., BARDAK F., Xiao D., Hines Jr. L. G., Son P., Bartsch R. A., ...Daha Fazla

ACS Symposium Series, cilt.1117, ss.271-287, 2012 (Scopus) identifier

  • Yayın Türü: Makale / Özet
  • Cilt numarası: 1117
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1021/bk-2012-1117.ch013
  • Dergi Adı: ACS Symposium Series
  • Derginin Tarandığı İndeksler: Scopus
  • Sayfa Sayıları: ss.271-287
  • Manisa Celal Bayar Üniversitesi Adresli: Evet

Özet

The intermolecular dynamics of mixtures of [Csmim] [NTf2] with CS2 and CH3CN were studied using OKE spectroscopy. To help understand the OKE spectra of these mixtures, MD simulations of these systems were performed. The OKE spectra are interpreted in terms of an additivity model with the spectrum of CS2 in the IL being narrower and lower in frequency than that of neat CS2 and the spectrum of CH3CN in the IL being broader and higher in frequency than that of neat CH 3CN. These results are consistent with the simulations that show the IL to be nanosegregated with CS2 molecules residing in the nonpolar domains and CH3CN molecules residing at the interface between the polar and nonpolar domains. © 2012 American Chemical Society.