I am trying to compute the metal-pi interaction. The complex is very constrained and the pi-cloud is around 3 angstrom from the metal center. I can't rotate the benzene ring to avoid the pi cloud interaction (hydrogen of benzene ring started interacting with metal). Since I am unable to tilt the benzene ring, could someone suggest me how can I estimate this interaction? I have used G09 code for all the calculations and B3LYP-D3 functional to incorporate the dispersion effect.
Sunwoo Kang
If you upload configuration of metal-benzene interaction, it would help us to understand.
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