The excited state dipole moment of 2-[(4-methoxyphenyl)ethynyl]-3-(1-methyl-1H-indol-3-yl)-quinoxaline from thermochromic shifts
| Autor: | Charlotte F. Gers-Panther, Thomas Müller, Mirko Matthias Lindic, Matthias Zajonz, Michael Schmitt |
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| Rok vydání: | 2020 |
| Předmět: |
Chemistry
Polarity (physics) 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Analytical Chemistry Moment (mathematics) chemistry.chemical_compound Dipole Quinoxaline Coupled cluster Ab initio quantum chemistry methods Excited state Physical chemistry 0210 nano-technology Instrumentation Spectroscopy Excitation |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 228:117574 |
| ISSN: | 1386-1425 |
| DOI: | 10.1016/j.saa.2019.117574 |
| Popis: | The excited state dipole moment of 2-[(4-methoxyphenyl)ethynyl]-3-(1-methyl-1H-indol-3-yl)-quinoxaline has been determined in ethyl acetate solution using the method of thermochromic shifts. Three different models have been tested and are compared to each other and to the results of ab initio calculations at the coupled cluster CC2/cc-pVTZ and SCS-CC2/cc-pVTZ level of theory. Good agreement is obtained for solvent polarity functions as defined by Bilot and Kawski (L. Bilot and A. Kawski, Z. Naturforsch., 1962, 17A, 621 − 627), while the original Lippert-Mataga type polarity functions fail to describe the excited state dipole moment correctly. We report an excited state dipole moment of the title compound of 8.5 D and a change upon excitation of 5.5 D. |
| Databáze: | OpenAIRE |
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