Comment on “The radical cation of ethyl dithioacetate”

✍ Scribed by Minh Tho Nguyen

• Publisher: Elsevier Science
• Year: 1989
• Tongue: English
• Weight: 219 KB
• Volume: 162
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(89)85133-4

✦ Synopsis

Ab initio MO calculations on the methyl dithiofonnate system show that the corresponding radical cation has a a-ground electronic state in contrast with the interpretation recently given by Rhodes (J. Chem. Sot. Chem. Commun. ( 1988) 1477) from an ESR study on the ethyl dithioacetate radical cation. At the projected UMP2/6-31 G* level and corrected for zero-point energy and systematic errors, the two lowest ionization energies of HCSSCH, are calculated to be 8.7 (o) and 9.2 eV (n).