화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.122, No.45, 8849-8857, 2018
Photophysics of Protonated and Microhydrated 2-Aminobenzaldehyde: Theoretical Insights into Photoswitchability of Protonated Systems
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-1/S-0 potential energy surfaces. Also, it has been predicted that protonation accompanies a significant blue shift effect on the first (1)pi pi* excited state of 2ABZ by 0.87 eV (at least 50 nm).