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Structure using symmetry

I am new to Avogadro, I believe the software is capable of creating the whole structure if just provided with the symmetry atoms and assigning the symmetry of the molecule. The output can be seen in the MacMolplt. I tried doing it but did not get any success, I would appreciate any help, to walk me through the steps. I am trying to model Ni(COD)2.

PS: I am not a chemist, a computaional person.

At the moment, that’s not possible, but should be fairly easy to add to Avogadro2, which has strong symmetry support.

Do you have a specific example we can try (e.g., the symmetry-reduced Ni(COD)2)?

Thank you for the reply, I am interested in the Ni(COD)2, it would be great to get an input generated based on the symmetry in Avogadro/ 2 which I can use further to feed to GAMESS and get a model output. I would really appreciate the help.

Hello Dr. Hutchison,

We can try symmetry-reduced Ni(COD)2, Please let me know what steps to follow, or if there is any module/ article I need to refer to.

Thank you.

This feature does not yet exist. It would probably take a few weeks before it can be implemented.

If you want to create a full \ce{Ni(COD)2} molecule, it’s a bit tricky.

Here’s an example (\ce{S4} symmetry)

Dr. Hutchison,
Thank you for the file. I have a question, what we doing here is creating a cartesian coordinate file for the reduced structure of Ni(COD)2, why cannot we obtain similar results with the normal structure?

I am trying to reproduce the same results from this paper.

Theoretical study on the reaction mechanism of “ligandless” Ni-catalyzed hydrodesulfurization of aryl sulfide

I’m not quite sure what you mean. The link I provided is to coordinates of a symmetric \ce{Ni(COD)2} structure. I don’t know what you mean by to “normal” or “reduced.” There are multiple possible meanings to those words.