title: Photophysical properties of a hydrazone-based switch: A TDDFT study and comparison.
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.
authors.affiliation: Institute for Advanced Study, Nanchang University, Nanchang 330031, China.
authors.forename: Han
authors.initials: H
authors.lastname: Wu
authors.forename: Yanni
authors.initials: Y
authors.lastname: Wang
authors.forename: Hongming
authors.initials: H
authors.lastname: Wang
authors.forename: Yan
authors.initials: Y
authors.lastname: Ju
mesh_terms: D000042:Absorption; D006835:Hydrazones / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D055620:Optical Phenomena; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics; D013997:Time Factors
chemical_list: D006835:Hydrazones; D012997:Solvents