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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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Detalles Bibliográficos
Autores principales:	Bissesar, Shivan, van Raamsdonk, Davita M. E., Gibbons, Dáire J., Williams, René M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8839636/ https://www.ncbi.nlm.nih.gov/pubmed/35164162 http://dx.doi.org/10.3390/molecules27030891

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