TY  - JOUR
A1  - Xiong, Tao
A1  - Wlodarczyk, Radoslaw
A1  - Saalfrank, Peter
T1  - Vibrationally resolved absorption and fluorescence spectra of perylene and N-substituted derivatives from autocorrelation function approaches
JF  - Chemical physics : a journal devoted to experimental and theoretical research involving problems of both a chemical and physical nature
N2  - Vibrationally resolved absorption and emission (fluorescence) spectra of perylene and its N-derivatives in gas phase and in solution (acetonitrile) were simulated using a time-dependent approach based on correlation functions determined by density functional theory. By systematically varying the number and position of N atoms, it is shown that the presence of nitrogen heteroatoms has a negligible effect on the molecular structure and geometric distortions upon electronic transitions, while spectral properties change: in particular the number of N atoms is important while their position is less decisive. Thus, the N-substitution can be used to fine-tune the optical properties of perylene-based molecules.
KW  - Perylene
KW  - Vibronic spectrum
KW  - Correlation function
KW  - Dimer
KW  - Excimer
KW  - PCM
Y1  - 2018
U6  - https://doi.org/10.1016/j.chemphys.2018.06.011
SN  - 0301-0104
SN  - 1873-4421
VL  - 515
SP  - 728
EP  - 736
PB  - Elsevier
CY  - Amsterdam
ER  -