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Article Dans Une Revue Journal of Physical Chemistry Letters Année : 2015

Intramolecular Charge Transfer in 4-Aminobenzonitrile Does Not Need the Twist and May Not Need the Bend

Résumé

A study combining accurate quantum chemistry and full-dimensional quantum dynamics is presented to confirm the existence of an ultrafast radiationless decay channel from the charge-transfer state to the locally excited state in 4-aminobenzonitrile. This intramolecular charge-transfer pathway proceeds through a newly found planar conical intersection, and it is shown to be more efficient in the presence of acetonitrile than in the gas phase. Our results are consistent with recent experimental observations.
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Dates et versions

hal-01161532 , version 1 (08-06-2015)

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Aurelie Perveaux, Pedro J. Castro, David Lauvergnat, Mar Reguero, Benjamin Lasorne. Intramolecular Charge Transfer in 4-Aminobenzonitrile Does Not Need the Twist and May Not Need the Bend. Journal of Physical Chemistry Letters, 2015, 6 (8), pp.1316-1320. ⟨10.1021/acs.jpclett.5b00162⟩. ⟨hal-01161532⟩
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