| Autor: |
Takao Okazaki, Marine Nonogaki, Shin Asano, Naofumi Kodama, Toshikazu Kitagawa |
| Jazyk: |
angličtina |
| Rok vydání: |
2023 |
| Předmět: |
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| Zdroj: |
Results in Chemistry, Vol 5, Iss , Pp 100784- (2023) |
| Druh dokumentu: |
article |
| ISSN: |
2211-7156 |
| DOI: |
10.1016/j.rechem.2023.100784 |
| Popis: |
Solvatochromic behavior of 4-[2-(1-methylpyridinium-4-yl)ethynyl]phenolate (5) in various solvents was investigated to elucidate the effect of C≡C linkage. 5 was found to exhibit negative solvatochromism, where the observed maximum absorption wavelengths were short in polar solvents. Plots of the absorption energies of 4-(1-methylpyridinium-4-yl)phenolate (3) and 4-[2-(1-methylpyridinium-4-yl)ethenyl]phenolate (2) against those of 5 showed liner correlation. Their slopes were 0.80 for 3 and 0.91 for 2, indicating the C≡C linkage increase sensitivity of solvent polarity more effectively than the CC linkage. The excitation energies in various solvents were estimated by TD-DFT calculations using the polarizable continuum model (PCM) with SMD universal solvation model with the four different functional (LC-ωPBE, ωB97XD, CAM-B3LYP, and B3LYP). The LC-ωPBE method was found to have the closet agreement with the experimental solvatochromic sensitivity toward solvent polarity. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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