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Volumn 114, Issue 14, 2010, Pages 4924-4933

Electrophilic aromatic substitution: The role of electronically excited states

Author keywords

[No Author keywords available]

Indexed keywords

AVOIDED CROSSINGS; COMPREHENSIVE MODEL; CONICAL INTERSECTION; ELECTROPHILES; ELECTROPHILIC AROMATIC SUBSTITUTIONS; ENERGY LEVEL DIAGRAMS; GASPHASE; GROUND STATE POTENTIAL; GROUND-STATE SURFACE; ORGANIC REACTION; RADICAL PAIR; RATE DETERMINING STEP; REACTION SURFACES; REACTION SYSTEM;

EID: 77950638470     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp911250g     Document Type: Article
Times cited : (25)

References (70)
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    • Note
    • + with benzene is calculated. The first triplet state is found to have almost the same energy as the corresponding singlet state. Thus, considering only the singlet sate in investigating this system does not affect the final results.
  • 57
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    • Note
    • The overall potential surface for nitrosation of benzene is shown in Figure S4. A shallow σ complex minimum is located at 1.70 eV over the Π/CT complex. This is the first time that a σ complex minimum for the nitrosation of benzene is reported. In some studies, (2, 29) only a σ-bonded high-energy transition structure that is due to migratory insertion of nitrogen into aromatic C-H bond was reported.


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