Institute for Advanced Study, Nanchang University, Nanchang 330031, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Aug;94:222-7. doi: 10.1016/j.saa.2012.03.063. Epub 2012 Mar 29.
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.
基于腙的开关的光物理性质，可以通过 pH 值诱导产生三种稳定构型（QPH-E、QPH-Z-H(+) 和 QPH-Z-H(2)(2+)）和另一种不稳定构型（QPH-Z）。通过密度泛函理论（DFT）和含时密度泛函理论（TDDFT）对这三种稳定构型进行了研究。选择了广义梯度近似（GGA）泛函（PBE）和两种杂化型泛函（B3LYP 和 BH&HLYP）以及四个流行的基组（6-31G(d,p)、SVP、TZVP 和 DZP）来计算光物理性质。考虑了溶剂效应的电导体极化连续模型（CPCM）。此外，还通过 B3YLP/6-31G(d,p) 在气相中的 pop 研究了该开关的电荷分布。结果表明，在所有模拟中，B3LYP 泛函更为准确。
