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

研究成果: Conference article査読

抄録

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.

本文言語English
ページ(範囲)742-743
ページ数2
ジャーナルElectrochemical Society Extended Abstracts
85-1
出版ステータスPublished - 1985 1 1
外部発表はい

ASJC Scopus subject areas

  • Engineering(all)

フィンガープリント 「PROPERTIES OF METAL PHTHALOCYANINES AND METAL PORPHYRINS AS CATALYSTS FOR O//2 REDUCTION FROM PREDICTIVE MOLECULAR ORBITAL THEORY.」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

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