TY - JOUR
AU - Wyatt Zagorec-Marks
AU - James Smith
AU - Madison Foreman
AU - S. Sharma
AU - J. Mathias Weber
AB - We present electronic spectra containing the Qx and Qy absorption bands of singly and doubly deprotonated protoporphyrin IX, prepared as mass selected ions in vacuo at cryogenic temperatures, revealing vibronic structure in both bands. We assign the vibronic progression of the Qx band using a Frank–Condon–Herzberg–Teller simulation based on time-dependent density functional theory, comparing the observed bands with those calculated for porphine. A comparison of the electronic spectra of the two charge states allows investigation of the electronic Stark effect with an electric field strength beyond the capabilities of typical laboratory setups. We analyze the differences in the electronic spectra of the two charge states using n-electron valence perturbation theory (NEVPT2) and simulated charge distributions.
BT - Phys. Chem. Chem. Phys.
DA - 2020-09
DO - 10.1039/D0CP03614E
IS - 36
N2 - We present electronic spectra containing the Qx and Qy absorption bands of singly and doubly deprotonated protoporphyrin IX, prepared as mass selected ions in vacuo at cryogenic temperatures, revealing vibronic structure in both bands. We assign the vibronic progression of the Qx band using a Frank–Condon–Herzberg–Teller simulation based on time-dependent density functional theory, comparing the observed bands with those calculated for porphine. A comparison of the electronic spectra of the two charge states allows investigation of the electronic Stark effect with an electric field strength beyond the capabilities of typical laboratory setups. We analyze the differences in the electronic spectra of the two charge states using n-electron valence perturbation theory (NEVPT2) and simulated charge distributions.
PB - "The Royal Society of Chemistry"
PY - 2020
SP - 20295
EP - 20302
T2 - Phys. Chem. Chem. Phys.
TI - Intrinsic electronic spectra of cryogenically prepared protoporphyrin IX ions in vacuo – deprotonation-induced Stark shifts
UR - http://dx.doi.org/10.1039/D0CP03614E
VL - 22
ER -