Tönu Pullerits
Professor
Intermolecular hydrogen bonding between carotenoid and bacteriochlorophyll in LH2
Author
Summary, in English
We have studied van der Waals contacts of the carotenoid rhodopin
glucoside (RG) with the bacteriochlorophyll pigments absorbing at 800 nm
(B800) in the crystal structure of Rhodopseudomonas acidophila,
and the hydrogen positions were determined from quantum chemical
calculations at the Hartree–Fock (6-31G) level. We have found strong
evidence for hydrogen bonding between the B800 BChl and the RG from
neighboring protomer units. The binding energy was estimated to be about
2 kcal/mol (700 cm−1). CI-singles approach and
time-dependent density functional theory calculations of the B800–RG
dimer indicate a red-shift (ca 2 nm) of the B800 Q
y transition, along with a substantial increase of its oscillator strength, probably due to the hydrogen bonding.
glucoside (RG) with the bacteriochlorophyll pigments absorbing at 800 nm
(B800) in the crystal structure of Rhodopseudomonas acidophila,
and the hydrogen positions were determined from quantum chemical
calculations at the Hartree–Fock (6-31G) level. We have found strong
evidence for hydrogen bonding between the B800 BChl and the RG from
neighboring protomer units. The binding energy was estimated to be about
2 kcal/mol (700 cm−1). CI-singles approach and
time-dependent density functional theory calculations of the B800–RG
dimer indicate a red-shift (ca 2 nm) of the B800 Q
y transition, along with a substantial increase of its oscillator strength, probably due to the hydrogen bonding.
Department/s
- Chemical Physics
Publishing year
2001-05-04
Language
English
Pages
36-39
Publication/Series
FEBS Letters
Volume
496
Issue
1
Document type
Journal article
Publisher
Wiley-Blackwell
Topic
- Atom and Molecular Physics and Optics
Keywords
- Ab initio calculation
- Bacteriochlorophyll
- Carotenoid
- Hydrogen bond
- Light-harvesting complex II
Status
Published
ISBN/ISSN/Other
- ISSN: 0014-5793