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.
|ジャーナル||Electrochemical Society Extended Abstracts|
|出版ステータス||Published - 1985 1 1|
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