Photophysics of Protonated and Microhydrated 2-Aminobenzaldehyde: Theoretical Insights into Photoswitchability of Protonated Systems

被引：4
|
作者：
Salehi, Mohammad [1 ]
Heidari, Zahra [1 ]
Omidyan, Reza [1 ]
机构：
[1] Univ Isfahan, Dept Chem, Esfahan 8174673441, Iran
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2018年 / 122卷 / 45期
关键词：
ELECTRONICALLY EXCITED-STATES; INFRARED-SPECTRA; SOLVATION DYNAMICS; CHARGE-TRANSFER; STEPWISE MICROHYDRATION; DEACTIVATION PATHWAYS; COUPLED-CLUSTER; BASIS-SETS; GAS-PHASE; AB-INITIO;
D O I：
10.1021/acs.jpca.8b09930
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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).
引用
收藏
页码：8849 / 8857
页数：9
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