Issue 36, 2020

Intrinsic electronic spectra of cryogenically prepared protoporphyrin IX ions in vacuo – deprotonation-induced Stark shifts

Abstract

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.

Graphical abstract: Intrinsic electronic spectra of cryogenically prepared protoporphyrin IX ions in vacuo – deprotonation-induced Stark shifts

Supplementary files

Article information

Article type
Paper
Submitted
06 Jul 2020
Accepted
01 Sep 2020
First published
01 Sep 2020

Phys. Chem. Chem. Phys., 2020,22, 20295-20302

Author version available

Intrinsic electronic spectra of cryogenically prepared protoporphyrin IX ions in vacuo – deprotonation-induced Stark shifts

W. Zagorec-Marks, J. E. T. Smith, M. M. Foreman, S. Sharma and J. M. Weber, Phys. Chem. Chem. Phys., 2020, 22, 20295 DOI: 10.1039/D0CP03614E

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