Polar solvation and solvation dynamics in supercritical CHF3: Results from experiment and simulation

The Journal of Physical Chemistry. a
Noritsugu KometaniMark Maroncelli

Abstract

Solvation dynamics of the probe trans-4-(dimethylamino)-4'-cyanostilbene (DCS) have been measured in supercritical fluoroform at 310 K (1.04 Tc) and solvent densities over the range 1.4-2.0 rho(c) using optical Kerr-gated emission spectroscopy. Steady-state measurements and computer simulations of this and the related system coumarin 153 (C153) in fluoroform are used to help interpret the observed dynamics. The solvent contribution to the Stokes shift of DCS is estimated to be 2300 +/- 400 cm(-1) and nearly density independent over the range (0.7-2.0)rho(c). Spectral response functions are bimodal and can be fit to biexponential functions having time constants of approximately 0.5 ps (85%) and 3-10 ps (15%) over the observable range ((1.4-2.0)rho(c)). Computer simulations based on a 2-site model of fluoroform and assuming an electrostatic solvation mechanism appear to properly account for the magnitude and weak density dependence of the Stokes shifts but predict much faster solvation than is observed. Possible reasons for the discrepancy are discussed.

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Citations

Nov 21, 2007·The Journal of Chemical Physics·Mark N Kobrak
Jun 8, 2013·The Journal of Chemical Physics·Michael SchmollngruberOthmar Steinhauser
Apr 10, 2012·The Journal of Physical Chemistry. B·Anthony A Vartia, Ward H Thompson
Dec 25, 2012·The Journal of Physical Chemistry. B·Francesca Ingrosso, Branka M Ladanyi
Nov 3, 2016·Physical Chemistry Chemical Physics : PCCP·Michael SchmollngruberOthmar Steinhauser
Apr 13, 2017·Physical Chemistry Chemical Physics : PCCP·Esther HeidChristian Schröder
Nov 4, 2008·The Journal of Physical Chemistry. B·Chet SwalinaMark Maroncelli
Nov 15, 2007·The Journal of Physical Chemistry. B·R Biswas, J Chakrabarti
Feb 24, 2011·The Journal of Physical Chemistry. a·Tamal MukherjeeIan R Gould
Jan 22, 2011·The Journal of Physical Chemistry. a·Amit DasJ Chakrabarti
May 19, 2006·The Journal of Physical Chemistry. B·Francesca Ingrosso, Branka M Ladanyi

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