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Intrinsic electronic spectra of cryogenically prepared protoporphyrin IX ions in vacuo – deprotonation-induced Stark shifts.
- Source :
- Physical Chemistry Chemical Physics (PCCP); 9/28/2020, Vol. 22 Issue 36, p20295-20302, 8p
- Publication Year :
- 2020
-
Abstract
- We present electronic spectra containing the Q<subscript>x</subscript> and Q<subscript>y</subscript> 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 Q<subscript>x</subscript> 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14639076
- Volume :
- 22
- Issue :
- 36
- Database :
- Complementary Index
- Journal :
- Physical Chemistry Chemical Physics (PCCP)
- Publication Type :
- Academic Journal
- Accession number :
- 146036049
- Full Text :
- https://doi.org/10.1039/d0cp03614e