[gmx-users] Dimethyl Sulfoxide Electromagnetic Absorbance

[David van der Spoel]

On 2012-03-21 03:06, Nancy wrote:
> Hi All,
>
> I would greatly appreciate it if anyone could provide a reference or
> information on the electromagnetic absorbance characteristics of
> dimethyl sulfoxide, especially in the region of 800-1400nm.
>
> Thank you,
> Nancy
>
>
>
>
>
How is this measured, and what is the physical basis of this? Infrared 
spectroscopy usually does not go to such high energies, does it? 
7000-12500/cm is a lot higher frequency than bond vibrations, and 
therefore the only likely effect that could take place at these 
frequencies are electronic effects. If you would like to compute this 
from a simulation the frequency dependent dielectric constant would be 
the most useful thing to try I would think, but to get reasonable 
numbers at high frequencies you need a polarizable model.

-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se