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- W4318460084 endingPage "1248" @default.
- W4318460084 startingPage "1248" @default.
- W4318460084 abstract "A series of OLED-relevant compounds, consisting of 1,3,5-triazine core linked to various aromatic arms by amino group, has been synthesized and characterized. The studied compounds exist in solution as a mixture of two conformers, a symmetric propeller and asymmetric conformer, in which one of the aromatic arms is rotated around the C-N bond. At temperatures below −40 °C, the VT NMR spectra in DMF-d7 are in a slow exchange regime, and the signals of two conformers can be elucidated. At temperatures above 100 °C, the VT NMR spectra in DMSO-d6 are in a fast exchange regime, and the averaged spectra can be measured. The ratio of symmetric and asymmetric conformers in DMF-d7 varies from 14:86 to 50:50 depending on the substituents. The rotational barriers of symmetric and asymmetric conformers in DMF-d7 were measured for all compounds and are in the interval from 11.7 to 14.7 kcal/mol. The ground-state energy landscapes of the studied compounds, obtained by DFT calculations, show good agreement with the experimental rotational barriers. The DFT calculations reveal that the observed chemical exchange occurs by the rotation around the C(1,3,5-triazine)-N bond. Although some of the compounds are potentially tautomeric, the measured absorption and emission spectra do not indicate proton transfer neither in the ground nor in the excited state." @default.
- W4318460084 created "2023-01-30" @default.
- W4318460084 creator A5014411489 @default.
- W4318460084 creator A5031943173 @default.
- W4318460084 creator A5032725056 @default.
- W4318460084 creator A5046071456 @default.
- W4318460084 creator A5052416412 @default.
- W4318460084 creator A5071304186 @default.
- W4318460084 creator A5076250954 @default.
- W4318460084 date "2023-01-27" @default.
- W4318460084 modified "2023-09-25" @default.
- W4318460084 title "Structure and Conformational Mobility of OLED-Relevant 1,3,5-Triazine Derivatives" @default.
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