Progressive systematic underestimation of reaction energies by the B3LYP model as the number of C-C bonds increases: Why organic chemists should use multiple DFT models for calculations involving polycarbon hydrocarbons

Journal of Organic Chemistry

Volumn 70, Issue 24, 2005, Pages 9828-9834

  Check, Catherine E ^a   Gilbert, Thomas M ^a  

^a NORTHERN ILLINOIS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MATHEMATICAL MODELS; ORGANIC CHEMICALS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; STRAIN; SUBSTITUTION REACTIONS;

ACYCLIC HYDROCARBONS; REACTION ENERGIES; STERIC REPULSION; STRAIN ENERGY;

AROMATIC HYDROCARBONS;

ACYCLIC HYDROCARBON SUBSTITUENT; ALKANE DERIVATIVE; ALKENE; ETHANE; HYDROCARBON; METHYL GROUP; ORGANIC COMPOUND; POLYCARBON HYDROCARBON; POLYMETHYLCYCLOBUTANE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; CYCLIZATION; DENSITY FUNCTIONAL THEORY; ENERGY; ERROR; MATHEMATICAL ANALYSIS; MATHEMATICAL MODEL; REACTION ANALYSIS; STRUCTURE ANALYSIS;

EID: 28044451321     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo051545k     Document Type: Article

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51. + (X = halogen).