Charge Transfer_Donor Pi Acceptor Systems (D-Pi-A)

Bader charge density analysis

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Charge Transfer_Donor Pi Acceptor Systems (D-Pi-A)

Post by raghavv »


I have some donor - pi -acceptor molecules that are used in dyen sensitized solar cells. I want to do a charge density analysis of charge transfer. I am looking for a pictorial representation of charge density plot around the atoms of the D-Pi-A molecules.

Can someone please tell me how I can use QTAIM to analyze charge transfer in D-Pi-A molecular systems.

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Re: Charge Transfer_Donor Pi Acceptor Systems (D-Pi-A)

Post by graeme »

QTAIM will give you quantitative values of the charge transfer. For a picture, you might plot a charge density difference between the sum of the donor and acceptor, non-interacting, vs the interacting system. You can do this just with charge density files, without a QTAIM analysis.
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