which one is better to calculate charge with or without resonant structure?
Marvin version 126.96.36.199 in windows xp
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?
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.