Salehi Mohammad, Heidari Zahra, Omidyan Reza
Department of Chemistry , University of Isfahan , 81746-73441 , Isfahan , Iran.
J Phys Chem A. 2018 Nov 15;122(45):8849-8857. doi: 10.1021/acs.jpca.8b09930. Epub 2018 Nov 6.
The photoswitchability of a protonated aromatic compound (2-aminobenzaldehyde, 2ABZH) in its individual and microhydrated states has been addressed based on the RI-MP2/RI-CC2 theoretical methods. Our calculated results give insight into the ultrafast nonradiative deactivation mechanism of the 2ABZH, driven by a conical intersection between the S/ S potential energy surfaces. Also, it has been predicted that protonation accompanies a significant blue shift effect on the first ππ* excited state of 2ABZ by 0.87 eV (at least 50 nm).
基于RI-MP2/RI-CC2理论方法，对质子化芳香族化合物（2-氨基苯甲醛，2ABZH）在其单体和微水合状态下的光开关特性进行了研究。我们的计算结果揭示了由S/S势能面之间的锥形交叉驱动的2ABZH超快非辐射失活机制。此外，据预测，质子化会使2ABZ的第一ππ*激发态发生显著的蓝移效应，蓝移量为0.87 eV（至少50 nm）。
