Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
Electronic State of Anthra[1, 9-bc:4, 10-b'c']dichromene and Structural Analysis of Its Endoperoxide
Tomohiro WATANABETatsuya TACHIKAWANobutaka KITAHARASumio TOKITA
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1996 Volume 3 Issue 2 Pages 59-64

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Abstract

Addition of singlet oxygen to aromatic compounds has attracted much attention for utilization in the photochromic systems. The regiospecificity accompanied with the addition of oxygen is altered by introduction of functional groups and it is difficult to determine where the addition occurs. We prepared single crystals of the endoperoxide of anthra[1, 9-bc:4, 10-b'c']dichromene(1) and determined the positions of singlet oxygen addition by X-ray crystallographic analysis. The positions are 9- and 10-positions of anthracene moieties but not the 1- and 4-positions, coincided with the prediction from the coefficients of highest occupied molecular orbital calculated by AM1 or PM3 procedure

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