First preparation and structural determination of 1,1-disubstituted dibenzo[bc,fg][1,4]silathiapentalene derivatives by x-ray crystallographic analysis and MO calculations

✍ Scribed by Takeshi Kimura; Yukiko Izumi; Naomichi Furukawa; Yoshihiro Minoshima

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 426 KB
• Volume: 7
• Category: Article
• ISSN: 1042-7163
• DOI: 10.1002/(sici)1098-1071(199603)7:2<143::aid-hc7>3.0.co;2-e

✦ Synopsis

I, I -Dimethyldibenzo

[bc, fd[l, 4lsilathiapentalene (la)

was prepared by treatment of 1,9-bis(methyl-sulfiny1)dibenzothiophene with EtMgBr or of dibenzothiophene with n-butyllithium, and then with dimethyl dichlorosilane. The structure of 4,Cdimethyl-dibenzo&,fg][I, 4lsilathiapentabne I -oxide (2), obtained by oxidation of compound la with mCPBA, was determined by X-ray crystallographic analysis. The structure of compound 2 determined experimentally was compared to the structure obtained by semiempirical molecular orbital calculations (AMI). The MO calculations of compound la and its phenyl analog lb were also performed by AM1 to evaluate their structures.