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note
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The calculation was performed with the Mopac 97 program (Fujitsu). In the geometry of the protic repeating unit of PQH optimized by using PM3 parameters, the quinoline and phenolic group, which form a cyclic intramolecular H bond, are found to be almost in-plane. The pendant phenyl ring is twisted at about 67° with respect to the quinoline plane, and thus its effect on the electronic property of quinoline moiety is found to be very small from the comparison of the calculated HOMO and LUMO levels of the structures with and without lateral phenyl substituent (ca. 1% error with respect to the band gap). On the basis of this, the model structure without a lateral phenyl group was adopted to calculate the tautomerization path simply.
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Soto, J.4
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20
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0342709714
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note
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The transition energies and oscillator strengths between singlet states were calculated for the geometrically optimized protic unit of PQH by considering the configuration interaction with 99 configurations, utilizing HyperChem 5.0 program (Hypercube).
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21
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0343579780
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note
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Fluorescence kinetic profiles were measured by using a streak camera (Hamamatsu, C2830) of 10 ps temporal resolution, which was attached with a CCD detector (Princeton Instruments, RTE128H) and an actively/passively mode-locked Nd:YAG laser (Quantel, YG501) with the pulse duration of 25 ps. Samples were excited with 290 nm pulses generated from a Raman shifter, filled with methane gas of 15 atm, and pumped with 266 nm pulses from the laser.
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