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Photophysical properties of a hydrazone-based switch: A TDDFT study and comparison
Han Wu1, Yanni Wang, Hongming Wang
1Institute for Advanced Study, Nanchang University, Nanchang 330031, China.
Abstract:
The photophysical properties of a hydrazone-based switch, which can be induced using pH to yield three stable configurations (QPH-E, QPH-Z-H(+) and QPH-Z-H(2)(2+)) and another unstable configuration (QPH-Z). The three stable configuration have been investigated by means of density functional theory (DFT) and time-dependent density functional theory (TDDFT). A generalized gradient approximation (GGA) functional (PBE) and two hybrid-type functional (B3LYP and BH&HLYP) as well as four popular basis sets (6-31G(d,p), SVP, TZVP and DZP) have been selected to calculate the photophysical properties. The solvent effects were in view with the Conductor-like Polarizable Continuum Model (CPCM). Besides, the charge distribution of this switch had been investigated by the pop at the level of the B3YLP/6-31G(d,p) in gas. Results show that the B3LYP functional is more accurate in all simulations.
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