Evaluating The Solvent Stark Effect From Temperature-Dependent Solvatochromic Shifts Of Anthracene

CHEMPHYSCHEM(2020)

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摘要
The solvent Stark effect on the spectral shifts of anthracene is studied with temperature-dependent solvatochromic measurements. The Stark contribution Delta v(Stark) to the absorption shift Delta v(p) in polar solvents is measured to be Delta v(Stark)=(53 +/- 35) cm(-1), in reasonable agreement with dielectric continuum theory estimate of 28 cm(-1), whereas the major shift Delta v(p)similar to 300 cm(-1) presumably originates from the solute quadrupole. We pay attention to the accurate correction of Delta v(p) for the nonpolar contribution that is crucial when the shifts are modest in magnitude.
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关键词
anthracene, computational chemistry, solvatochromic shifts, solvent Stark effect, solute polarizabilities
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