Dear all,
I need some suggestions. I want to calculate the energy landscape (energy barrier) for 360-degree rotation of the phenanthrene group (phenanthrene-2,7-dicarboxylic acid) with respect to the carboxylate groups (carboxylate groups are coordinated with the two Cu metal in MOF) by scanning coordinates in the relaxed and rigid method by DFT calculations (Gaussian 09). However, I do not know which dihedral angle I should choose for the rotation of the phenanthrene group and how to set the command lines in the input file. I am attaching the ChemDraw picture and input file for better understanding.
Thanks a lot.
Dear Avinash Dhamija
you should optimize your molecule first and then , you can rotate two dihedral angles, generally, step by 10 degree.
I am using Chemoffice for each step
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