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Paper | Special issue | Vol 37, No. 1, 1994, pp.541-552
Published online, 1st January, 1970
DOI: 10.3987/COM-93-S57
First Preparation, Structural Determination by X-Ray Crystallographic Analysis and MO-Calculations of Dibenzo[bc,fg][1,4]dithiapentalene and Its Selenium Analogs

Takeshi Kimura, Yasuhiro Ishikawa, Yoshihiro Minoshima, and Naomichi Furukawa*

*Department of Chemistry, University of Tsukuba, 1-1-1 Ten-nodai, Tsukuba-shi, Ibaraki, 305-8571, Japan

Abstract

Dibenzo[bc,fg][1,4]dithiapentalene and its selenium analogs were prepared by thermolysis and photolysis of 1,9-disubstituted dibenzochalcogenophenes. The X-ray crystallographic analysis of dibenzochalcogenapentalenes revealed clearly that they have completely planar forms. PM3 molecular orbital (PM3 MO) calculation of pentalenes was carried out and their highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) were determined.