Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2021 Mar 15;249:119327. doi: 10.1016/j.saa.2020.119327. Epub 2020 Dec 14.
The spectroscopic properties of 3-(benzo[d]-thiazol-2-yl)-2-hydroxy-5-methoxy benzaldehyde molecule were investigated [J. Phys. Chem. A 2019, 123, 10246-10253]. The result shows that the excited-state intramolecular proton transfer (ESIPT) was driven toward the N center over the O center. In this research, the density functional theory and time-dependent density functional theory method were used to calculate molecule structures. Through our calculations, the ESIPT process toward N atom is proved to be feasible. Moreover, the emission peak we obtained of ESIPT process from the OH proton to aldehyde O atom is located at 564 nm, which is attributed to 500 nm in previous research. From the potential energy curves, the 0.35 kcal/mol energy barrier indicates the ESIPT process could occur when excited to S1 state from the OH proton to aldehyde O atom. In addition, the frontier molecular orbitals analysis and IR spectrum were also calculated. Finally, we revise the direction of BTHMB molecule, the two directions of ESIPT are both feasible when excited to S state.
[J. Phys. Chem. A 2019, 123, 10246-10253] 研究了 3-(苯并[d]噻唑-2-基)-2-羟基-5-甲氧基苯甲醛分子的光谱性质。结果表明，激发态分子内质子转移（ESIPT）是由 O 中心驱动到 N 中心的。在这项研究中，使用了密度泛函理论和含时密度泛函理论方法来计算分子结构。通过我们的计算，证明了 ESIPT 过程向 N 原子的可行性。此外，我们获得的 ESIPT 过程中从 OH 质子到醛基 O 原子的发射峰位于 564nm，这与之前研究中的 500nm 不同。从势能曲线可以看出，0.35kcal/mol 的能垒表明，当从 OH 质子激发到 S1 态时，ESIPT 过程可以发生。此外，还计算了前沿分子轨道分析和 IR 谱。最后，我们修正了 BTHMB 分子的方向，在激发到 S 态时，ESIPT 的两个方向都是可行的。
