Computer-design of porphyrins for applications in catalysis and photoactive devices
- Sandia National Labs., Albuquerque, NM (United States)
Strategies for synthesizing highly elaborated porphyrins are highly evolved, permitting the rational design of these important natural compounds for various applications. The computer design of porphyrins requires a molecular model that accurately predicts the structure of prospective molecular designs. Molecular modeling (MM) of metalloporphyrins has reached a level of accuracy sufficient for the prediction of the conformations of most porphyrin derivatives. Numerous comparisons of calculated and X-ray crystal structures have verified the accuracy of our MM predictions. Also, we have investigated the interplay of steric and electronic effects of substituents on structure using vibrational spectroscopy, separating out structural and inductive effects on chemical and photophysical properties. These studies provide a sound basis for the computer design of porphyrin-based materials. For example, catalysts for CO{sub 2} reduction, O{sub 2} reduction, and chiral oxidations have been successfully designed, synthesized and tested. Lipoporphyrins have been designed for and incorporated into Langmuir-Blodgett films for photoactive devices.
- OSTI ID:
- 127036
- Report Number(s):
- CONF-950402-; TRN: 95:006086-1130
- Resource Relation:
- Conference: 209. American Chemical Society (ACS) national meeting, Anaheim, CA (United States), 2-6 Apr 1995; Other Information: PBD: 1995; Related Information: Is Part Of 209th ACS national meeting; PB: 2088 p.
- Country of Publication:
- United States
- Language:
- English
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