Excited State Frequencies of Chlorophyll f and Chlorophyll a and Evaluation of Displacement through Franck-Condon Progression Calculations

Autor:	Noura Zamzam, Jasper J. van Thor
Jazyk:	angličtina
Rok vydání:	2019
Předmět:	vibrational frequencies chlorophyll a chlorophyll f excited state density functional theory B3LYP CAM-B3LYP Franck–Condon Organic chemistry QD241-441
Zdroj:	Molecules, Vol 24, Iss 7, p 1326 (2019)
Druh dokumentu:	article
ISSN:	1420-3049
DOI:	10.3390/molecules24071326
Popis:	We present ground and excited state frequency calculations of the recently discovered extremely red-shifted chlorophyll f. We discuss the experimentally available vibrational mode assignments of chlorophyll f and chlorophyll a which are characterised by particularly large downshifts of 131-keto mode in the excited state. The accuracy of excited state frequencies and their displacements are evaluated by the construction of Franck–Condon (FC) and Herzberg–Teller (HT) progressions at the CAM-B3LYP/6-31G(d) level. Results show that while CAM-B3LYP results are improved relative to B3LYP calculations, the displacements and downshifts of high-frequency modes are underestimated still, and that the progressions calculated for low temperature are dominated by low-frequency modes rather than fingerprint modes that are Resonant Raman active.
Databáze:	Directory of Open Access Journals
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