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• W2025646645 startingPage "42" @default.
• W2025646645 abstract "Abstract In the present work, both the intramolecular and intermolecular hydrogen bonding interactions in 2-(2-thienyl)-3-hydroxy-4(1H)-quinolone monomer and the hydrogen-bonded 2-(2-thienyl)-3-hydroxy-4(1H)-quinolone-(H 2 O) 3 cluster in the electronically excited states are theoretically investigated using the time-dependent density functional theory (TD-DFT) method. The calculated bond lengths of the intramolecular hydrogen bond C O⋯H 1 O 1 in the 2-(2-thienyl)-3-hydroxy-4(1H)-quinolone monomer and the intermolecular hydrogen bonds HB-II, HB-III and HB-IV in the hydrogen-bonded 2-(2-thienyl)-3-hydroxy-4(1H)-quinolone-(H 2 O) 3 cluster are shorter in the excited state S 1 than those in the ground state S 0 . However, the distance between the carbonyl oxygen atom O and the hydroxyl hydrogen atom H 1 is further lengthened in the 2-(2-thienyl)-3-hydroxy-4(1H)-quinolone-(H 2 O) 3 cluster, and the bond length of the intermolecular hydrogen bond HB-V is slightly lengthened upon electronic excitation to the S 1 state. The calculated stretching vibrational modes of the C O and O H of the intramolecular hydrogen bond C O⋯H 1 O 1 and the intermolecular hydrogen bonds HB-II, HB-III and HB-IV in the excited states are all red-shifted compared with those predicted for the ground state. Therefore, it has been demonstrated that the intramolecular hydrogen bond C O⋯H 1 O 1 in the 2-(2-thienyl)-3-hydroxy-4(1H)-quinolone monomer and the intermolecular hydrogen bonds HB-II, HB-III and HB-IV in the 2-(2-thienyl)-3-hydroxy-4(1H)-quinolone-(H 2 O) 3 cluster are all strengthened in the electronically excited state. Moreover, the two emission bands at the short wavelength observed in the experiments have been assigned by our TD-DFT calculations." @default.
• W2025646645 created "2016-06-24" @default.
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• W2025646645 date "2012-10-01" @default.
• W2025646645 modified "2023-10-16" @default.
• W2025646645 title "A TD-DFT study on the excited-state hydrogen-bonding interactions in the 2-(2-thienyl)-3-hydroxy-4(1H)-quinolone-(H2O)3 cluster" @default.
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• W2025646645 doi "https://doi.org/10.1016/j.comptc.2012.07.033" @default.
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