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Updated: Apr 5, 2026

Facile Preparation of 4-Substituted Quinazoline Derivatives
Published on: February 15, 2016
Intramolecular Charge Transfer in 4-Aminobenzonitrile Does Not Need the Twist and May Not Need the Bend
Aurelie Perveaux1,2, Pedro J Castro3, David Lauvergnat1
1†Laboratoire de Chimie Physique (UMR 8000), CNRS, Université Paris-Sud, 91405 Orsay, France.
Abstract:
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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