Photoswitching in 11H- indeno[1,2-b]quinolin-4-ol (HIQO): A TD-DFT approach
کد مقاله : 1116-PHYSCHEM20
حمیرا محبوب *1، حسین روحی2
2رئیس دانشکده ی علوم پایه-دانشگاه گیلان
چکیده مقاله:
Photoswitching in 11H- indeno[1,2-b]quinolin-4-ol (HIQO) and it’s derivatives was investigated theoretically at TD-DFT 6-311++G(2d,2p) level of theory in the first excited state (S1). molecule is able to render both normal and tautomer emissions and exhibit the large Stokes-shifted fluorescence in gas phase. The potential energy surfaces at ground and excited states, structural parameters, absorption and emission bands, vertical excitation and emission energies and dipole moment were calculated. The results were shown that enol form in ground state is more stable than the Keto one. The potential of these molecules as emissive materials in designing and generation of new displays and light sources were predicted based on their high Stokes shifts.
کلیدواژه ها:
ESIPT; Photoswitchs; HIQO; TD-DFT
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