Spin Orbit Coupling in Orthogonal Charge Transfer States: (TD-)DFT of Pyrene—Dimethylaniline

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...

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Bibliographic Details
Main Authors: Shivan Bissesar, Davita M. E. van Raamsdonk, Dáire J. Gibbons, René M. Williams
Format: Article
Language:English
Published: MDPI AG 2022-01-01
Series:Molecules
Subjects:
triplet formation
charge recombination
charge separation
intersystem crossing
SOCT-ISC
SOCME
Online Access:https://www.mdpi.com/1420-3049/27/3/891

Internet

https://www.mdpi.com/1420-3049/27/3/891

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