Format:
Online-Ressource
ISSN:
1439-7641
Content:
Abstract: The ground‐ and the lowest singlet excited‐state potential energy surfaces of the bis‐thiaxanthylidene (3) molecular switch are investigated using a density functional method specifically designed to treat molecular systems typified by strong non‐dynamic electron correlation. The results of the theoretical calculations suggest that the unique ability of substituted bis‐thiaxanthylidenes to switch between three states of luminescence—non‐fluorescent state, blue fluorescent state, and red fluorescent state—can be explained by specific features on the excited state potential energy surface: the potential barrier around the Franck–Condon point of the anti‐folded conformer and the existence of conical intersection in the vicinity of the syn‐folded conformer. It is suggested that the twisted conformer, if made more stable via chemical modification, should fluoresce in the near‐infrared region (λ≈740–760 nm), thus offering a possibility for a four‐state switching of luminescence in a single‐component molecular system.
In:
volume:12
In:
number:17
In:
year:2011
In:
pages:3348-3353
In:
extent:6
In:
ChemPhysChem, Weinheim : Wiley-VCH Verl., [2000]-, 12, Heft 17 (2011), 3348-3353 (gesamt 6), 1439-7641
Language:
English
DOI:
10.1002/cphc.201100444
URN:
urn:nbn:de:101:1-2023041005445187273607
URL:
https://doi.org/10.1002/cphc.201100444
URL:
https://nbn-resolving.org/urn:nbn:de:101:1-2023041005445187273607
URL:
https://d-nb.info/128582489X/34
URL:
https://doi.org/10.1002/cphc.201100444
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