Enthalpies of formation of monoderivatives of hydrocarbons: Interaction of polar groups with an alkyl group

Energies of hydrocarbon monoderivatives CH3X, C2H5X, n‐C4H9X, and n‐C5H11X with 16 different substituents X were calculated at the levels B3LYP/6‐311+G(d,p) and B3LYP/AUG‐cc‐pVTZ//B3LYP/6‐311+G(d,p). The results were used to test the validity of the additive rule that has served commonly for estimat...

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Veröffentlicht in:	Journal of computational chemistry 2004-12, Vol.25 (16), p.1979-1986
Hauptverfasser:	Exner, Otto, Böhm, Stanislav
Format:	Artikel
Sprache:	eng
Schlagworte:	additive properties B3LYP electronegativity Hydrocarbons isodesmic reaction substituent effects Thermodynamics Validation studies
Online-Zugang:	Volltext
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