2024-03-29T06:12:03Z
https://nagoya.repo.nii.ac.jp/oai
oai:nagoya.repo.nii.ac.jp:00024396
2023-01-16T04:29:13Z
1935:1936:1937
Theoretical Study on Nonradiative Decay of Dimethylaminobenzonitrile through Triplet State in Gas-Phase, Nonpolar, and Polar Solutions
Suda, Kayo
Yokogawa, Daisuke
open access
“This document is the Accepted Manuscript version of a Published Work that appeared in final form in [Macromolecules], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [http://pubs.acs.org/articlesonrequest/AOR-ht66TMr53tuJgMICXDTQ].”
The control of radiative and nonradiative decay is important in the design of bioimaging molecules. Dimethylaminobenzonitrile (DMABN) is a suitable model molecule to study radiative and nonradiative decay processes and has been investigated by theoretical and experimental methods. However, an atomistic understanding of the nonradiative decay in solutions remains to be achieved. In this study, we investigated the potential-energy surfaces in excited states along the rotation of the dimethylamino group and found that the degeneration between S1 and T1 states is one of the key factors in the nonradiative decay in polar solvents. In addition, we found that the degeneration is precisely controlled by a fundamental physical property, exchange integral. Although DMABN is a simple molecule, the understanding of the nonradiative decay process on the basis of physical properties should be useful in the design of more complicated imaging molecules.
ACS Publications
2017-02-16
eng
journal article
AM
http://hdl.handle.net/2237/26608
https://nagoya.repo.nii.ac.jp/records/24396
https://doi.org/10.1021/acs.jpcb.6b11654
1520-6106
Journal of Physical Chemistry B
121
9
2164
2170
https://nagoya.repo.nii.ac.jp/record/24396/files/article_openAcess.pdf
application/pdf
1.6 MB
2018-02-16