[DFTB-Plus-User] S-N bond help

Laxman Pandey lpandey at gmail.com
Mon Dec 5 23:05:34 CET 2011


First of all, I would like to apologize in advance if this has been
discussed already (I did quick search through the archived messages,
but could not find anything related).

I am working with organic systems that have S-N bonds
(benzothiadiazole derivatives). As indicated in the mio-0-1/N-S.skf
file, I have experienced unusually long S-N bond lengths. The file
indicates that problems with S-N bonds have been reported. I'd guess
these erroneous bond lengths would substantially affect the molecular
properties. I did extensive scifinder search on references for these
types of error, and was again unsuccessful.

I would really appreciate if someone could point me to the references
and/or hints (freezing the S-N bonds to suitable lengths, could be a
possible alternative, but wanted to check if there are other better
alternatives) to go about tackling this issue.



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