Additional data for evaluation of the excited state dipole moments of anisole

Lindic, Mirko Matthias; Zajonz, Matthias; Hebestreit, Marie-Luise; Schneider, Michael; Meerts, W. Leo; Schmitt, Michaël

doi:10.1016/j.dib.2018.09.110

Cited by 2 publications

(3 citation statements)

References 7 publications

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“…The Cartesian coordinates of all optimized structures are given in Tables S5 and S6 of the Ref. [48]. Table 1 summarizes the results on structures and dipole moments of anisole along with the experimental results.…”

Section: Computational Resultsmentioning

confidence: 99%

“…S1 of Ref. [48] shows the plot of the inverse density of the solution of anisole in ethyl acetate versus the weight fraction of the solute at 293 K. From the slope of the graph, a cavity volume of 1.79 × 10 −28 m 3 at 293 K could be determined. Subsequently, the cavity volume was determined at all temperatures, for which absorption and emission spectra have been taken.…”

Section: Permanent Dipole Moments Of Anisole From Thermochromic Shiftsmentioning

confidence: 99%

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Excited state dipole moments of anisole in gas phase and solution

Lindic

Zajonz

Hebestreit

et al. 2018

Journal of Photochemistry and Photobiology A: Chemistry

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The excited state dipole moment of anisole has been determined in the gas phase from electronic Stark spectroscopy and in solution using thermochromic shifts in ethyl acetate. Electronic excitation increases the anisole dipole moment in the gas phase from 1.26 D in the ground state to 2.19 D in the electronically excited singlet state, leaving the orientation of the dipole moment practically unchanged. These values are compared to solution phase dipole moments. From variation of the fluorescence emission and absorption maxima with temperature, an excited state dipole moment of 2.7 D was determined. Several solvent polarity functions have been used in combination with experimentally determined cavity volumes at the respective temperatures. Both gas phase and condensed phase experimental dipole moments are compared to the results of ab initio calculations at the CC2 level of theory, using the cc-pVTZ basis set for the isolated molecule and using the COnductor-like Screening MOdel (COSMO), implemented in Turbomole, for the solvated anisole molecule.

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Section: Computational Resultsmentioning

confidence: 99%

Section: Permanent Dipole Moments Of Anisole From Thermochromic Shiftsmentioning

confidence: 99%

Excited state dipole moments of anisole in gas phase and solution

Lindic

Zajonz

Hebestreit

et al. 2018

Journal of Photochemistry and Photobiology A: Chemistry

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“…We have chosen two different systems to describe the method in detail. Anisole [19 , 20] and 2-((4-methoxyphenyl)ethynyl)-3-(1-methyl-1H-indol-3-yl)quinoxaline (Q1) [21] , both in ethyl acetate solution have been chosen as examples for medium size dipole moment and dipole moment change (anisole) and large dipole moment and dipole moment change upon excitation for Q1.…”

Section: Introductionmentioning

confidence: 99%

Determination of excited state dipole moments in solution via thermochromic methods

et al. 2020

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The method basically combines the existing ideas of excited state dipole moment determination via thermochromic fluorescence spectroscopy with the determination of the solvent cavity volume via concentration dependent density measurements of the solution densities at different weight fractions. Additionally, the determination of the cavity volume in dependence of the solvent temperature is included here, which provides a better accuracy of the excited state dipole moment determination. With this step two major sources of errors are eliminated: the use of the very imprecise Onsager radius and the assumption, that the cavity size is temperature independent. Thermochromic absorption and fluorescence spectroscopy. Cavity volume determination by density measurements. Temperature dependent cavity volume determination.

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Additional data for evaluation of the excited state dipole moments of anisole

Cited by 2 publications

References 7 publications

Excited state dipole moments of anisole in gas phase and solution

Excited state dipole moments of anisole in gas phase and solution

Determination of excited state dipole moments in solution via thermochromic methods

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