SPIN DISTRIBUTION IN 3,4-DITHIACYCLOBUTENE (DITHIETE) RADICAL CATION

Zhixing Chen Chemistry Department, Zhongshan University, Guangzhou, China

Huacai Ge Chemistry Department, Zhongshan University, Guangzhou, China

Glen A. Russell Department of Chemistry, Iowa State University, Ames, Iowa, 50011

Wing C. Law Department of Chemistry, Iowa State University, Ames, Iowa, 50011

Abstract

Hückel and ab initio (STO-3G) calculations confirm the experimental assignment of the 3,4-dithiacyclobutene (dithiete) radical cation as a π radical with a SOMO symmetric to a plane bisecting the C[sbnd]C and S[sbnd]S bonds. However, neither calculation is in good agreement with the low value of p _c≅0.1 observed experimentally.

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SPIN DISTRIBUTION IN 3,4-DITHIACYCLOBUTENE (DITHIETE) RADICAL CATION

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SPIN DISTRIBUTION IN 3,4-DITHIACYCLOBUTENE (DITHIETE) RADICAL CATION

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