CCL: Dioxane in PCM with G03

[Marcel Swart <marcel.swart : icrea.es>]

 Sent to CCL by: Marcel Swart [marcel.swart=-=icrea.es]
 If you need the "molecular" radius, please have a look at:
 http://www.scm.com/Doc/Doc2008.01/ADF/ADFUsersGuide/page98.html#keyscheme%20SOLVATION
 There is listed a number of solvents with "non-empirical" radii
 for use in dielectric continuum models; this set comes directly from
 principles set out in:
 M. Swart, E. Rösler and F.M. Bickelhaupt
"Proton Affinities in Water of Maingroup-Element Hydrides.
 Effects of
 Hydration and Methyl Substitution"
 Eur. J. Inorg. Chem. 2007, 3646-3654
 If you need the macroscopic density of 1,4-dioxane, it is 1.0337 kg/l.
 Quoting "Mi Yang shabbir3790(a)hotmail.com" <owner-chemistry .
 ccl.net>:
> Yes you are right! Besides dielectric constant it
>  needs the density
>  and radius at infinite frequency for the solvent of our own choice.
>  How to achieve these parameters (Experimental or theoretical) for
>  Dioxane still I am searching. Thank you for your helpful comments.
>  Any addition would be appreciated
>  Mi
 ===================================
 dr. Marcel Swart
 ICREA researcher at
 Institut de Química Computacional
 Universitat de Girona
 Parc Científic i Tecnològic
 Edifici Jaume Casademont (despatx A-27)
 Pic de Peguera 15
 17003 Girona
 Catalunya (Spain)
 tel
 +34-972-183240
 fax
 +34-972-183241
 e-mail
 marcel.swart . icrea.es
 marcel.swart . udg.edu
 web
 http://www.icrea.cat/Web/ScientificForm.aspx?key=372
 http://iqc.udg.edu/~marcel
 ===================================