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Solvent effect on electronic absorption, fluorescence, and phosphorescence of acetone in water: Revisited by quantum mechanics/molecular mechanics (QM/MM) simulations
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10.1063/1.4808442
/content/aip/journal/jcp/138/22/10.1063/1.4808442
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/22/10.1063/1.4808442

Figures

Image of FIG. 1.
FIG. 1.

Topology and atom labeling of acetone.

Image of FIG. 2.
FIG. 2.

Calculated radial distribution functions (RDFs) for O(acetone)–H(water) pair from the ground state ( ), the lowest triplet state ( ) and the lowest excited singlet state ( ) QM/MM simulations of aqueous acetone solution.

Image of FIG. 3.
FIG. 3.

Time evolution of solvent effects on the electronic transition energies of aqueous acetone by solute-only QM/MM calculations ( =0) with ωB97X-D functional and different basis sets.

Tables

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Table I.

Calculated geometrical parameters and dipole moments μ for acetone in gas phase (by QM optimization) and aqueous solution (by QM PCM optimization or QM/MM simulation).

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Table II.

Electronic absorption and emission energies of acetone in units of eV determined by experiments and QM/MM or PCM calculations.

Generic image for table
Table III.

Calculated geometrical parameters for acetone by QM optimization with different basis sets.

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/content/aip/journal/jcp/138/22/10.1063/1.4808442
2013-06-10
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Solvent effect on electronic absorption, fluorescence, and phosphorescence of acetone in water: Revisited by quantum mechanics/molecular mechanics (QM/MM) simulations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/22/10.1063/1.4808442
10.1063/1.4808442
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