Correlations between carbene and carbenium stability: Ab initio calculations on substituted phenylcarbenes, nonbenzenoid arylcarbenes, heteroatom-substituted carbenes, and the corresponding carbocations and hydrogenation products

Journal of Organic Chemistry

Volumn 74, Issue 15, 2009, Pages 5250-5259

  Gronert, S ^a   Keeffe, J R ^b   More O'Ferrall, R A ^c  

^a VIRGINIA COMMONWEALTH UNIVERSITY   (United States)

^b SAN FRANCISCO STATE UNIVERSITY   (United States)

^c UNIVERSITY COLLEGE DUBLIN   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; BENZYLIC CATION; CARBENE; CARBENES; CARBENIUM ION; CARBOCATION; CARBOCATIONS; CHEMICAL EQUATIONS; CYCLOPENTADIENYL; GASPHASE; HETEROATOM; HETEROATOMS; HYDROGEN ADDITION; HYDROGENATION PRODUCTS; LARGE GROUPS; POLARIZABILITY; RELATIVE IMPORTANCE; RESONANCE EFFECT; SINGLET-TRIPLET; SUBSTITUENT EFFECT;

HYDROGEN; HYDROGENATION; POSITIVE IONS; RESONANCE; SYSTEM STABILITY;

ENTHALPY;

BENZENE DERIVATIVE; BENZYL DERIVATIVE; CARBENOID; CARBON; HYDROGEN; PHENYLCARBENE DERIVATIVE; POLYCYCLIC AROMATIC HYDROCARBON DERIVATIVE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; ENTHALPY; HYDROGENATION; PROTON TRANSPORT;

EID: 68049086804     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo9006464     Document Type: Article

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