Complete assignment of1H NMR spectra and structural analysis of intact bacteriochlorophyll c dimer in solution

Zheng Yu Wang, Mitsuo Umetsu, Masayuki Kobayashi, Tsunenori Nozawa

研究成果: Article査読

30 被引用数 (Scopus)


Intact farnesyl (31R)-bacteriochlorophyll (BChl) c in carbon tetrachloride forms a stable dimer at room temperature characterized by two resonances resolved for each individual proton in the NMR spectrum and by a long wavelength shift of the Qy absorption band to 710 nm. All the proton resonances are precisely assigned on the basis of two-dimensional H-C and H-H correlation experiments. Authentic farnesyl acetate is used for assistance in the assignment. Extensive nuclear Overhauser effects (NOE) are observed, from which distances between intermolecular proton pairs are evaluated. Geometry of the macrocycles determined from the distance information and refined by a molecular mechanics program is found to clearly explain the observed complexation shifts. Strong intermolecular NOE signals observed for 10-H/201-H and 10-H/21-H exclude a face-to-face arrangement but support an antiparallel "piggy-back" conformation for the BChl c dimer. Farnesyl protons do not show significant complexation shifts, and it is suggested that the farnesyl side chain may adopt a folding-back conformation with most of the group fluctuating around the periphery of the macrocycle in a restricted motion. The two-dimensional exchange experiment demonstrates that molecules in the dimer experience slow exchange between the two nonequivalent configurations with an exchange rate constant of about 1.8 s-1. Finally, the stereochemical effect of chirality at the 31 position on the aggregation behavior and possible relationships among 680, 710, and 740 nm species are discussed.

ジャーナルJournal of Physical Chemistry B
出版ステータスPublished - 1999

ASJC Scopus subject areas

  • 物理化学および理論化学
  • 表面、皮膜および薄膜
  • 材料化学


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