QUANTUM MECHANICAL ASPECTS OF O//2 REDUCTION BY TRANSITION METAL MACROCYCLES.

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

Research output: Contribution to journal › Conference article

Abstract

A number of theoretical calculations have been reported aimed at gaining a better understanding of the interactions of O//2 with a variety of transition metal macrocycles. The molecular orbital method used in this investigation known as the atom superposition electron delocalization molecular orbital theory has been successfully applied to calculating structures and energy surfaces with relevance to catalysis and electrochemistry. The atomic parameters used in the present calculations are taken from earlier studies. In this work reported here, model structures are employed and no structure optimizations are performed.

Original languageEnglish
Pages (from-to)562-563
Number of pages2
JournalElectrochemical Society Extended Abstracts
Volume84-1
Publication statusPublished - 1984 Dec 1
Externally publishedYes

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Transition metals
Molecular orbitals
Electrochemistry
Model structures
Interfacial energy
Surface structure
Catalysis
Atoms
Electrons

ASJC Scopus subject areas

  • Engineering(all)

Cite this

QUANTUM MECHANICAL ASPECTS OF O//2 REDUCTION BY TRANSITION METAL MACROCYCLES. / Fierro, C.; Scherson, Daniel Alberto; Anderson, B. A.; Yeager, E.

In: Electrochemical Society Extended Abstracts, Vol. 84-1, 01.12.1984, p. 562-563.

Research output: Contribution to journal › Conference article

Fierro, C, Scherson, DA, Anderson, BA & Yeager, E 1984, 'QUANTUM MECHANICAL ASPECTS OF O//2 REDUCTION BY TRANSITION METAL MACROCYCLES.', Electrochemical Society Extended Abstracts, vol. 84-1, pp. 562-563.
Fierro C, Scherson DA, Anderson BA, Yeager E. QUANTUM MECHANICAL ASPECTS OF O//2 REDUCTION BY TRANSITION METAL MACROCYCLES. Electrochemical Society Extended Abstracts. 1984 Dec 1;84-1:562-563.
Fierro, C. ; Scherson, Daniel Alberto ; Anderson, B. A. ; Yeager, E. / QUANTUM MECHANICAL ASPECTS OF O//2 REDUCTION BY TRANSITION METAL MACROCYCLES. In: Electrochemical Society Extended Abstracts. 1984 ; Vol. 84-1. pp. 562-563.
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