[gmx-users] Dimethyl Sulfoxide Electromagnetic Absorbance
David van der Spoel
spoel at xray.bmc.uu.se
Wed Mar 21 07:20:24 CET 2012
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,
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
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