Nonclassical carbocations as C-H hydrogen bond donors

Journal of Physical Chemistry A

Volumn 110, Issue 14, 2006, Pages 4810-4816

  Bojin, Mihaela D ^a   Tantillo, Dean J ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GAS PHASE; NONCLASSICAL CATIONS; TERPENOID SYNTHESIS;

BINDING ENERGY; CATALYSIS; COMPLEXATION; HYDROGEN BONDS; SYNTHESIS (CHEMICAL);

POSITIVE IONS;

AMMONIA; CARBON; HISTIDINE; HYDROGEN; LYSINE; SOLVENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; HYDROGEN BOND; QUANTUM THEORY;

AMMONIA; CARBON; COMPUTER SIMULATION; HISTIDINE; HYDROGEN; HYDROGEN BONDING; LYSINE; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; QUANTUM THEORY; SOLVENTS;

EID: 33646351072     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp056965s     Document Type: Article

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124. Computed interaction energies, based on single point calculations in solvent, for (b-d): in benzene, -5.83, -3.96, and -5.87 kcal/mol; in nitromethane, -2.84, -1.26, and -3.68 kcal/mol; and in water, +1.23, + 1.64, and -0.66 kcal/mol.