Calculations of the ionization potentials and electron affinities of bacteriochlorophyll and bacteriopheophytin via ab initio quantum chemistry
Ionization potentials (IP) and electron affinities (EA) are calculated for bacteriopheophytin (BPh) and bacteriochlorophyll (BChl) in the photosynthetic reaction center utilizing density functional methods implemented in a parallel version of the JAGUAR electronic structure code. These quantities are studied as a function of basis set size and molecular geometry. The results indicate the necessity of using large basis sets with diffuse functions in order to obtain reliable IP and EA in the gas phase. The relative reduction potentials of BChl and BPh in dimethylformamide solution are also calculated and compared with experimental results. Excellent agreement between theory and experiment is obtained when ligand binding of solvent molecules to the central Mg atom of BNhl is incorporated in the calculations.
- Research Organization:
- Columbia Univ., New York, NY (US)
- Sponsoring Organization:
- USDOE; National Science Foundation (NSF)
- DOE Contract Number:
- FG02-90ER14162
- OSTI ID:
- 20026894
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Vol. 104, Issue 11; Other Information: PBD: 23 Mar 2000; ISSN 1089-5639
- Country of Publication:
- United States
- Language:
- English
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