Solvatochromism and solvation dynamics in CO2-expanded liquids

Chet Swalina, Sergei Arzhantzev, Hongping Li, Mark Maroncelli

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulations and electronic spectroscopy are used to investigate solvatochromism and solvation dynamics in CH3CN+CO 2 mixtures. Experimental results for the probe solute trans-4-(dimethylamino)-4'- cyanostilbene (DCS) reveal a nonlinear dependence of the solvatochromic shifts upon composition, suggesting substantial preferential solvation of DCS by CH3CN. MD simulations show that analyzing these shifts using the common assumption of spectral additivity leads to grossly exaggerated estimates of the extent of this preference. Solvation dynamics has been measured using Kerr-gated emission spectroscopy and calculated using MD simulations. Simulation-experiment comparisons offer an interpretation of the observed dynamics in terms of nonspecific preferential solvation.

Original languageEnglish (US)
Title of host publicationGas-Expanded Liquids and Near-Critical Media
Subtitle of host publicationGreen Chemistry and Engineering
PublisherAmerican Chemical Society
Pages95-111
Number of pages17
ISBN (Print)9780841269712
DOIs
StatePublished - Jan 6 2009

Publication series

NameACS Symposium Series
Volume1006
ISSN (Print)0097-6156
ISSN (Electronic)1947-5918

Fingerprint

Solvation
Molecular dynamics
Liquids
Computer simulation
Emission spectroscopy
Carbon Monoxide
Spectroscopy
Chemical analysis
Experiments

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Swalina, C., Arzhantzev, S., Li, H., & Maroncelli, M. (2009). Solvatochromism and solvation dynamics in CO2-expanded liquids. In Gas-Expanded Liquids and Near-Critical Media: Green Chemistry and Engineering (pp. 95-111). (ACS Symposium Series; Vol. 1006). American Chemical Society. https://doi.org/10.1021/bk-2009-1006.ch005
Swalina, Chet ; Arzhantzev, Sergei ; Li, Hongping ; Maroncelli, Mark. / Solvatochromism and solvation dynamics in CO2-expanded liquids. Gas-Expanded Liquids and Near-Critical Media: Green Chemistry and Engineering. American Chemical Society, 2009. pp. 95-111 (ACS Symposium Series).
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Swalina, C, Arzhantzev, S, Li, H & Maroncelli, M 2009, Solvatochromism and solvation dynamics in CO2-expanded liquids. in Gas-Expanded Liquids and Near-Critical Media: Green Chemistry and Engineering. ACS Symposium Series, vol. 1006, American Chemical Society, pp. 95-111. https://doi.org/10.1021/bk-2009-1006.ch005

Solvatochromism and solvation dynamics in CO2-expanded liquids. / Swalina, Chet; Arzhantzev, Sergei; Li, Hongping; Maroncelli, Mark.

Gas-Expanded Liquids and Near-Critical Media: Green Chemistry and Engineering. American Chemical Society, 2009. p. 95-111 (ACS Symposium Series; Vol. 1006).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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AB - Molecular dynamics (MD) simulations and electronic spectroscopy are used to investigate solvatochromism and solvation dynamics in CH3CN+CO 2 mixtures. Experimental results for the probe solute trans-4-(dimethylamino)-4'- cyanostilbene (DCS) reveal a nonlinear dependence of the solvatochromic shifts upon composition, suggesting substantial preferential solvation of DCS by CH3CN. MD simulations show that analyzing these shifts using the common assumption of spectral additivity leads to grossly exaggerated estimates of the extent of this preference. Solvation dynamics has been measured using Kerr-gated emission spectroscopy and calculated using MD simulations. Simulation-experiment comparisons offer an interpretation of the observed dynamics in terms of nonspecific preferential solvation.

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Swalina C, Arzhantzev S, Li H, Maroncelli M. Solvatochromism and solvation dynamics in CO2-expanded liquids. In Gas-Expanded Liquids and Near-Critical Media: Green Chemistry and Engineering. American Chemical Society. 2009. p. 95-111. (ACS Symposium Series). https://doi.org/10.1021/bk-2009-1006.ch005