I would like to simulate to get the influence of a gold atom on the oscillation modes of pyridine. I have already carried out simulations in which there is a coordinative bond between nitrogen and gold atom. now I would like to simulate the effect when the gold atom is next to the ring system. So that a kind of pi complex from the ring system can attack the gold atom. In the literature, I have found that apparently the gold atom is only positioned next to it and the calculation starts. with me, however, the gold atom is only moved away.

Does someone have a tip for me? I use gaussian with the oniom option and the pwb6b95d3 functionally. basic set organic: aug-cc-pvtz and for gold lan2dz.


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