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

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 proceed...

Full description

Saved in:
Bibliographic Details
Published in:The journal of physical chemistry letters 2015-04, Vol.6 (8), p.1316-1320
Main Authors: Perveaux, Aurelie, Castro, Pedro J, Lauvergnat, David, Reguero, Mar, Lasorne, Benjamin
Format: Article
Language:English
Subjects:
Chemical Sciences
or physical chemistry
Theoretical and
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:1948-7185
1948-7185
DOI:10.1021/acs.jpclett.5b00162