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note
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According to the AM1 optimized structure of 7-diethylamino-coumarin, its transition moment is oriented along the axis approximately parallel to a line connecting C2 carbon and nitrogen of amine (almost exactly the same results in AM1 and ZINDO/s); the value of the transition moment as well as the dipole moment in the ground state (almost parallel to the transition moment) varies from the coumarin-3-carboxylic acid succinimidyl ester to its carboxamide analogue. These data are available as Supporting Information.
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0011476745
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note
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The energies and geometries of different conformations are available as Supporting Information.
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