Dear all,
I was trying to calculate the
Hammett constant of some special groups (no experiment data). while the reviewer
told me it could be done by software. what he/she said was 'approach described by
the authors looks very similar to what is done by ACD software Sigma
module'. I obtain the sigma through it's correlation with
charges. Is anyone aware of how the soft does it ? which one is more rational
?
what are the soft commonly known to be calculating sigma? In case of
being criticized by the reviewer next time I submit it, I should be aware
of the whole picture. Any hint
?
thanks~
PS before I
calculated the Hammett constants through charge, I have optimized the structure
by DFT.