PROPERTIES OF METAL PHTHALOCYANINES AND METAL PORPHYRINS AS CATALYSTS FOR O//2 REDUCTION FROM PREDICTIVE MOLECULAR ORBITAL THEORY.

C. Fierro, Daniel Alberto Scherson, A. B. Anderson, E. B. Yeager

Research output: Contribution to journalConference article

Abstract

Several transition metal macrocycles have been studied as catalysts for the reduction of O//2. In contrast to the fairly extensive literature dealing with experimental studies aimed primarily at elucidating reaction pathways and evaluating rate parameters, the efforts devoted to develop a theoretical framework, which may provide insight into the factors involved in the activation and further reduction of O//2, have been sparse. The use of simpler, semi-empirical approaches is desirable as a first step in understanding the bonding and electronic properties which are expected to play key roles in the macrocycle-mediated O//2 reduction. This paper will apply the principles of molecular orbital theory to the analysis of the electronic properties of primitive macrocycle fragments as calculated using a semiempirical method. The calculations employ the semiempirical atom superposition electron delocalization theory.

Original languageEnglish
Pages (from-to)742-743
Number of pages2
JournalElectrochemical Society Extended Abstracts
Volume85-1
Publication statusPublished - 1985 Jan 1
Externally publishedYes

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Porphyrins
Molecular orbitals
Electronic properties
Catalysts
Metals
Transition metals
Chemical activation
Atoms
Electrons

ASJC Scopus subject areas

  • Engineering(all)

Cite this

PROPERTIES OF METAL PHTHALOCYANINES AND METAL PORPHYRINS AS CATALYSTS FOR O//2 REDUCTION FROM PREDICTIVE MOLECULAR ORBITAL THEORY. / Fierro, C.; Scherson, Daniel Alberto; Anderson, A. B.; Yeager, E. B.

In: Electrochemical Society Extended Abstracts, Vol. 85-1, 01.01.1985, p. 742-743.

Research output: Contribution to journalConference article

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