calculate charge with or without resonant structure

which one is better to calculate charge with or without resonant structure?





Marvin version 5.0.6.1 in windows xp

I mean


When I calculate charge of atom by cxcalc


There is a option -r


I can use "-r ture" or "-r false". Which one is better to calculate charge?

Hi,





The contribution of the major resonant structures to the resultant partial charge distribution is considered if the "-r" is true.


If hetero atoms or charged atoms are included in a molecule and its bonds are connected so that a delocalized system can be formed then usage of the "-r" option is reasonable.








Jozsi