10.1021/acs.jpcb.6b06585.s001
Lorenzo Cupellini
Lorenzo
Cupellini
Sandro Jurinovich
Sandro
Jurinovich
Marco Campetella
Marco
Campetella
Stefano Caprasecca
Stefano
Caprasecca
Ciro A. Guido
Ciro A.
Guido
Sharon
M. Kelly
Sharon
M.
Kelly
Alastair T. Gardiner
Alastair T.
Gardiner
Richard Cogdell
Richard
Cogdell
Benedetta Mennucci
Benedetta
Mennucci
An <i>Ab Initio</i> Description of the Excitonic
Properties of LH2 and Their Temperature Dependence
American Chemical Society
2016
excitation dynamics
atomistic understanding
crystal structure
light-harvesting antenna
room temperature
spectroscopic properties
alternative strategy
photosyntehtic organisms
ab initio
X-ray crystallography
excitonic properties
Temperature Dependence
spectroscopic observations
LH 2 system
LH 2
level explanation
temperature dependence
Excitonic Properties
Ab Initio Description
2016-10-19 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/An_i_Ab_Initio_i_Description_of_the_Excitonic_Properties_of_LH2_and_Their_Temperature_Dependence/4123410
The
spectroscopic properties of light-harvesting (LH) antennae
in photosyntehtic organisms represent a fingerprint that is unique
for each specific pigment–protein complex. Because of that,
spectroscopic observations are generally combined with structural
data from X-ray crystallography to obtain an indirect representation
of the excitonic properties of the system. Here, an alternative strategy
is presented which goes beyond this empirical approach and introduces
an <i>ab initio</i> computational description of both structural
and electronic properties and their dependence on the temperature.
The strategy is applied to the peripheral light-harvesting antenna
complex (LH2) present in purple bacteria. By comparing this model
with the one based on the crystal structure, a detailed, molecular
level explanation of the absorption and circular dichroism (CD) spectra
and their temperature dependence is achieved. The agreement obtained
with the experiments at both low and room temperature lays the groundwork
for an atomistic understanding of the excitation dynamics in the LH2
system.