1-羟基-2-萘甲醛分子基态和激发态的质子转移机制

Proton Transfer Mechanism of Ground State and Excited State of 1-Hydroxy-2-naphthaldehyde Molecule

基于密度泛函与含时密度泛函理论方法,研究1-羟基-2-萘甲醛(HN12)分子及分子异构体在基态和激发态的氢键动力学过程.结果表明:在基态的HN12分子被激发至第一电子激发态后,出现氢键键长变短及氢键中羟基的红外光谱红移现象;激发态分子内的质子可发生转移反应;异构体在激发态时不易发生逆向的质子转移反应,但在基态较易出现逆向的质子转移过程.即HN12分子及分子异构体在基态和激发态存在一个循环机制.

We investigated dynamic process of hydrogen bonding of the 1-hydroxy-2-naphthaldehyde（HN12）molecule and molecular isomer in the ground and excited states by means of the density functional theory and time-dependent density functional theory.The results show that the hydrogen bond length becomes shorter and the red-shift phenomenon of infrared spectrum of the hydroxyl group in the hydrogen bond appears when the HN12 molecule in the ground state is excited to the first electron excited state.The excited state intramolecular proton transfer reactions can take place.The reverse proton transfer reaction is difficult to take place in the excited state,but the reverse proton process is easy to appear in the ground state.There is a cyclic mechanism between the ground state and excited state in the HN12 molecule and the molecular isomer.