Ab initio molecular orbital study of dinitrobenzene radical anions

► 1,3-DNB radical anion is stable as an electronically localized structure. ► The delocalized structure of the 1,3-DNB radical anion corresponds to the TS. ► 1,4-DNB radical anion has a stable structure that is delocalized electronically. ► 1,3-DNB and 1,4-DNB molecules both have delocalized structures.