Spin Orbit Coupling in Orthogonal Charge Transfer States: (TD-)DFT of Pyrene—Dimethylaniline
The conformational dependence of the matrix element for spin–orbit coupling and of the electronic coupling for charge separation are determined for an electron donor–acceptor system containing a pyrene acceptor and a dimethylaniline donor. Different kinetic and energetic aspects that play a role in...
Main Authors: | Shivan Bissesar, Davita M. E. van Raamsdonk, Dáire J. Gibbons, René M. Williams |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2022-01-01
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Series: | Molecules |
Subjects: | |
Online Access: | https://www.mdpi.com/1420-3049/27/3/891 |
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