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Volumn 811, Issue 1-3, 2007, Pages 19-26

Loss of aromaticity and π-electron delocalization in the first step of the electrophilic aromatic nitration of benzene, phenol and benzonitrile

Author keywords

Aromaticity; Electrophylic aromatic susbtitution reaction; Nitration of aromatic compounds; Regiochemistry

Indexed keywords


EID: 84961978344     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.03.007     Document Type: Article
Times cited : (14)

References (43)
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  • 40
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    • note
    • The energy (including the ZPVE correction) and Gibbs energy (298 K) of ipso-SETb are -512.14808 and -512.18262 hartrees, respectively, at the B3LYP/6-31+G* level of theory.
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    • note
    • The energy (including the ZPVE correction) and Gibbs energy (298 K) of INTc are -529.15018 and -529.18765 hartrees, respectively, at the B3LYP/6-31+G* level of theory.
  • 43
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    • note
    • On reviewer has suggested that the observed meta-regioselectivity in this kind of arenes could involve the nitration of complexes such as INTc.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.