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Theoretical investigation of the photophysics of methyl salicylate isomers
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Image of FIG. 1.
FIG. 1.

Optimized geometry of MS isomers ketoB, enol, and ketoA in the exited state S1. The number scheme to recognize the different atoms is provided.

Image of FIG. 2.
FIG. 2.

Energy schematics of the optimized ground and excited states of MS isomers ketoB, enol, and ketoA. Arrows indicate the emission wavelength while lines represent the calculated energy of excitation from each isomer minimum in the ground and excited states. S stands for singlet states and T for triplet states.

Image of FIG. 3.
FIG. 3.

Proton transfer energy path for MS. At each point, the molecule was structurally optimized with frozen O15–H12 distance (full line) in the ground and in the excited state. Energies are given relative to the S0 energy minimum of ketoB. The dashed line indicates S0 energies at the frozen configuration of the optimized S1 configurations.

Image of FIG. 4.
FIG. 4.

(a) Contour plot of the excited state electronic energy; (b) 3D representation of the dramatically asymmetric double minimum in S1 of MS isomers showing the shallow minimum of the ketoB and the deeper minimum of the enol.

Image of FIG. 5.
FIG. 5.

(a) Distance between the two oxygens O9–O15 along the frozen ESIPT pathway in the S1 excited state; (b) Mulliken atomic charges of O9, O15, and H12 along the frozen ESIPT pathway in S1.

Image of FIG. 6.
FIG. 6.

Calculated individual vibronic transitions from ketoB and enol first excited state: (a) ketoB and (b) enol. The intensity of the transitions depicts the FC factor normalized to the maximum intensity.

Image of FIG. 7.
FIG. 7.

Calculated MS fluorescence spectra at temperatures of 77, 173, 201, 231, 258, and 273 K.

Image of FIG. 8.
FIG. 8.

Pure liquid MS fluorescence experiment: (a) emission spectrum at 300 K with λ ex = 327 nm excitation (solid line) and λ ex = 300 nm (dashed line); (b) fluorescence lifetimes of the two spectral peaks (373 and 441 nm) from (a) at 327 nm.


Generic image for table
Table I.

Energetics of MS isomers. S0 is ground state energy referred to ketoB, ΔE frozen is energy difference between S0 and excited state in S0 frozen configuration, ΔE relaxed is energy difference between S0 and excited state relaxed configurations at their minima, E emission is the emitted photon energy.

Generic image for table
Table II.

Geometry of ketoB and enol planar isomers at minima in the excited state S1.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical investigation of the photophysics of methyl salicylate isomers