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Intermolecular hydrogen bonding between carotenoid and bacteriochlorophyll in LH2

He, Zhi LU ; Sundström, Villy LU and Pullerits, Tõnu LU (2001) In FEBS Letters 496(1). p.36-39
Abstract
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... (More)
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. (Less)
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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Ab initio calculation, Bacteriochlorophyll, Carotenoid, Hydrogen bond, Light-harvesting complex II
in
FEBS Letters
volume
496
issue
1
pages
4 pages
publisher
Wiley-Blackwell
external identifiers
  • scopus:0035805107
  • pmid:11343702
ISSN
0014-5793
DOI
10.1016/S0014-5793(01)02400-0
language
English
LU publication?
yes
id
6693b939-96b5-4a37-a3c2-e373ed3c6a54
date added to LUP
2025-10-21 14:38:11
date last changed
2025-10-30 13:14:22
@article{6693b939-96b5-4a37-a3c2-e373ed3c6a54,
  abstract     = {{We have studied van der Waals contacts of the carotenoid rhodopin <br>
glucoside (RG) with the bacteriochlorophyll pigments absorbing at 800 nm<br>
 (B800) in the crystal structure of <i>Rhodopseudomonas acidophila</i>, <br>
and the hydrogen positions were determined from quantum chemical <br>
calculations at the Hartree–Fock (6-31G) level. We have found strong <br>
evidence for hydrogen bonding between the B800 BChl and the RG from <br>
neighboring protomer units. The binding energy was estimated to be about<br>
 2 kcal/mol (700 cm<sup>−1</sup>). CI-singles approach and <br>
time-dependent density functional theory calculations of the B800–RG <br>
dimer indicate a red-shift (ca 2 nm) of the B800 <i>Q</i><br>
            <sub>y</sub> transition, along with a substantial increase of its oscillator strength, probably due to the hydrogen bonding.}},
  author       = {{He, Zhi and Sundström, Villy and Pullerits, Tõnu}},
  issn         = {{0014-5793}},
  keywords     = {{Ab initio calculation; Bacteriochlorophyll; Carotenoid; Hydrogen bond; Light-harvesting complex II}},
  language     = {{eng}},
  month        = {{05}},
  number       = {{1}},
  pages        = {{36--39}},
  publisher    = {{Wiley-Blackwell}},
  series       = {{FEBS Letters}},
  title        = {{Intermolecular hydrogen bonding between carotenoid and bacteriochlorophyll in LH2}},
  url          = {{http://dx.doi.org/10.1016/S0014-5793(01)02400-0}},
  doi          = {{10.1016/S0014-5793(01)02400-0}},
  volume       = {{496}},
  year         = {{2001}},
}