Subject: (Poly)Sulfides UV-VIS spectra calculation

From: "Ilya Savotin" <[email-masked]>
Date: Tue, 12 Dec 2000 15:45:42 +0300

Hello ! I Recently started to use CAChe Worksystem ver. 3.22.
Now I work on UV-VIS spectra producing for the following compounds 
class:dimethyl(poly)sulfides, methan(poly)thiols and inorganic sulfide in 
aqueous medium  including for example H2S, HS-, S=, CH3)2S, (CH3)2S2, CH3SH 
etc.I have difficulty to calibrate and fit the program for that compounds in 
aqueous medium. It means that calculated spectra do not fit experimental 
ones at any UV-transition calculation method for water or gas phase. Does 
anybody worked with the same or similar compounds ? In such case does 
anybody knows how
to suit existing methods or produce new ones for this compounds class ? Does 
anybody know at least another computational programs that are able to 
produce the same calculations ? Are they calibrated for my class of 
compounds ? The secondary little problem: what is the measurement unit of 
molar extinction coefficient in UV-VIS spectra graphs in CAChe 3.22 ? Is it 
the same unit that is used in this
spectroscopy field ?

With best regards,
Anatoly Goifman
The Hebrew University of Jerusalem
e-mail: [email-masked]
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