On the linear and non-linear electronic spectroscopy of chlorophylls: a computational study

Alicja Graczyk; Justyna M. Zurek; Martin J. Paterson

doi:10.1039/c3pp50262g

On the linear and non-linear electronic spectroscopy of chlorophylls: a computational study

Alicja Graczyk, Justyna M. Zurek, Martin J. Paterson^*

^*Corresponding author for this work

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Abstract

A theoretical analysis of linear and non-linear (two-photon absorption) electronic spectroscopy of all known porphyrinic pigments has been performed using linear and quadratic density functional response theory, with the long-range corrected CAM-B3LYP functional. We found that higher Soret transitions often contain non-Gouterman contributions and that each chlorophyll has the possibility for resonance enhanced TPA in the Soret region, although there is also significant TPA in the Q region.

Original language	English
Pages (from-to)	103-111
Number of pages	9
Journal	Photochemical and Photobiological Sciences
Volume	13
Issue number	1
Early online date	8 Nov 2013
DOIs	https://doi.org/10.1039/c3pp50262g
Publication status	Published - 2014

Keywords

DENSITY-FUNCTIONAL THEORY
INITIO MO/CI METHODS
2-PHOTON ABSORPTION
PHOTODYNAMIC THERAPY
SPECTRAL PROPERTIES
PORPHYRIN ISOMERS
SINGLET OXYGEN
MG-CHLORIN
A-PROTEIN
SAC-CI

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title = "On the linear and non-linear electronic spectroscopy of chlorophylls: a computational study",

abstract = "A theoretical analysis of linear and non-linear (two-photon absorption) electronic spectroscopy of all known porphyrinic pigments has been performed using linear and quadratic density functional response theory, with the long-range corrected CAM-B3LYP functional. We found that higher Soret transitions often contain non-Gouterman contributions and that each chlorophyll has the possibility for resonance enhanced TPA in the Soret region, although there is also significant TPA in the Q region.",

keywords = "DENSITY-FUNCTIONAL THEORY, INITIO MO/CI METHODS, 2-PHOTON ABSORPTION, PHOTODYNAMIC THERAPY, SPECTRAL PROPERTIES, PORPHYRIN ISOMERS, SINGLET OXYGEN, MG-CHLORIN, A-PROTEIN, SAC-CI",

author = "Alicja Graczyk and Zurek, {Justyna M.} and Paterson, {Martin J.}",

note = "We thank the European Research Council (ERC) for funding under the European Union {\textquoteright} s Seventh Framework Programme (FP7/2007-2013)/ERC Grant no. 258990, and the EPSRC for funding through grant EP/J006602",

year = "2014",

doi = "10.1039/c3pp50262g",

language = "English",

volume = "13",

pages = "103--111",

journal = "Photochemical and Photobiological Sciences",

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T1 - On the linear and non-linear electronic spectroscopy of chlorophylls: a computational study

AU - Graczyk, Alicja

AU - Zurek, Justyna M.

AU - Paterson, Martin J.

N1 - We thank the European Research Council (ERC) for funding under the European Union ’ s Seventh Framework Programme (FP7/2007-2013)/ERC Grant no. 258990, and the EPSRC for funding through grant EP/J006602

PY - 2014

Y1 - 2014

N2 - A theoretical analysis of linear and non-linear (two-photon absorption) electronic spectroscopy of all known porphyrinic pigments has been performed using linear and quadratic density functional response theory, with the long-range corrected CAM-B3LYP functional. We found that higher Soret transitions often contain non-Gouterman contributions and that each chlorophyll has the possibility for resonance enhanced TPA in the Soret region, although there is also significant TPA in the Q region.

AB - A theoretical analysis of linear and non-linear (two-photon absorption) electronic spectroscopy of all known porphyrinic pigments has been performed using linear and quadratic density functional response theory, with the long-range corrected CAM-B3LYP functional. We found that higher Soret transitions often contain non-Gouterman contributions and that each chlorophyll has the possibility for resonance enhanced TPA in the Soret region, although there is also significant TPA in the Q region.

KW - DENSITY-FUNCTIONAL THEORY

KW - INITIO MO/CI METHODS

KW - 2-PHOTON ABSORPTION

KW - PHOTODYNAMIC THERAPY

KW - SPECTRAL PROPERTIES

KW - PORPHYRIN ISOMERS

KW - SINGLET OXYGEN

KW - MG-CHLORIN

KW - A-PROTEIN

KW - SAC-CI

U2 - 10.1039/c3pp50262g

DO - 10.1039/c3pp50262g

M3 - Article

C2 - 24287744

SN - 1474-905X

VL - 13

SP - 103

EP - 111

JO - Photochemical and Photobiological Sciences

JF - Photochemical and Photobiological Sciences

IS - 1

ER -

On the linear and non-linear electronic spectroscopy of chlorophylls: a computational study

Abstract

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