【摘 要】
：
Corroles,as the ring-contracted analogues of porphyrins have attracted considerable attentions recently owing to their novel electronic,catalytic,and photoelectronic properties.Herein we systematicall
【机 构】
：
School of Chemistry and Chemical Engineering,Guizhou University,Guizhou 550025,China;State Key Labor
论文部分内容阅读
Corroles,as the ring-contracted analogues of porphyrins have attracted considerable attentions recently owing to their novel electronic,catalytic,and photoelectronic properties.Herein we systematically explored metal-corrole applications in the fields of catalysis and dye-sensitized solar cell by density functional calculations.In particular,Mn-corrole has excellent catalytic activity,and it can catalyze oxygen atom transfer reaction and oxidation of cyclohexane.Meso-substituents can modulate its catalytic activity to some extent.Especially,the bromination on β-pyrrole carbon atoms can significantly enhance its reaction activity through the spin flip.In addition,new types of metal dicorrole dyes and metal diporphyrin dyes have been designed and their optical and electronic properties have been characterized theoretically.The newly-constructed dyes have strong light harvesting ability in broad visible region and their excited states show excellent charge separation features.On the basis of extensive first-principles calculations on the dye/TiO2 systems,possible mechanisms for direct and indirect electron injections were proposed.
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