From owner-chemistry@ccl.net Thu May 14 07:04:01 2009
From: "Marcel Swart marcel.swart||icrea.es" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL: Dioxane in PCM with G03
Message-Id: <-39322-090514064259-25508-symDzLKxK28Vc1o5rFyrgA.@.server.ccl.net>
X-Original-From: Marcel Swart <marcel.swart : icrea.es>
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Date: Thu, 14 May 2009 12:39:00 +0200
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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%20=
SOLVATION

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. R=F6sler and F.M. Bickelhaupt
"Proton Affinities in Water of Maingroup-Element Hydrides. Effects of =20
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  =20
> and radius at infinite frequency for the solvent of our own choice.  =20
> How to achieve these parameters (Experimental or theoretical) for  =20
> Dioxane still I am searching. Thank you for your helpful comments.  =20
> Any addition would be appreciated
>
> Mi

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
dr. Marcel Swart

ICREA researcher at
Institut de Qu=EDmica Computacional
Universitat de Girona

Parc Cient=EDfic i Tecnol=F2gic
Edifici Jaume Casademont (despatx A-27)
Pic de Peguera 15
17003 Girona
Catalunya (Spain)

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+34-972-183240
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http://www.icrea.cat/Web/ScientificForm.aspx?key=3D372
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=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D