Chemical Forums
Chemistry Forums for Students => Physical Chemistry Forum => Topic started by: adhikary on November 16, 2012, 12:41:43 PM
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I'm trying to calculate a structure related to malamine derivative. Anyway, Is it possible to optimize a TS structure where 3 water molecules interact with the Oxygen molecules of the malamine derivative? I'm using b3lyp level of theory with 6-31+g(d,p) basis set. The net charge will be zero in the TS. In this case 3 water molecule actually interact 3 different reaction site in the same molecule simultaneously.