Excited state frequencies of chlorophyll f and chlorophyll a and evaluation of displacement through franck-condon progression calculations
Author(s)
Zamzam, Noura
van Thor, Jasper J
Type
Journal Article
Abstract
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.
Date Issued
2019-04-04
Date Acceptance
2019-04-02
Citation
Molecules, 2019, 24 (7), pp.1-15
ISSN
1420-3049
Publisher
MDPI AG
Start Page
1
End Page
15
Journal / Book Title
Molecules
Volume
24
Issue
7
Copyright Statement
© 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access
article distributed under the terms and conditions of the Creative Commons Attribution
(CC BY) license (http://creativecommons.org/licenses/by/4.0/).
article distributed under the terms and conditions of the Creative Commons Attribution
(CC BY) license (http://creativecommons.org/licenses/by/4.0/).
License URL
Sponsor
The Leverhulme Trust
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000464954000004&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Grant Number
RPG-2014-126
Subjects
Science & Technology
Life Sciences & Biomedicine
Physical Sciences
Biochemistry & Molecular Biology
Chemistry, Multidisciplinary
Chemistry
vibrational frequencies
chlorophyll a
chlorophyll f
excited state
density functional theory
B3LYP
CAM-B3LYP
Franck-Condon
RESONANCE RAMAN-SPECTRA
PHOTOSYNTHETIC REACTION CENTERS
PRIMARY ELECTRON-DONOR
II REACTION-CENTER
RHODOBACTER-SPHAEROIDES
PHOTOSYSTEM-I
VIBRATIONAL PROPERTIES
FLUORESCENCE-SPECTRA
ABSORPTION-SPECTRA
INFRARED-SPECTRA
Publication Status
Published
Article Number
ARTN 1326
Date Publish Online
2019-04-04