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• W1981124423 endingPage "9249" @default.
• W1981124423 startingPage "9244" @default.
• W1981124423 abstract "The C−H bond dissociation enthalpies of halomethanes were computed from the results of density functional theory (DFT) calculations at the B3LYP level with various basis sets, such as 6-311G(d,p) and 6-311++G(3df,2p). Reasonably accurate C−H bond dissociation enthalpies were obtained even at the B3LYP/6-311G(d,p) level when ROB3LYP method was used for radicals. Applying the same procedure, the C−H bond dissociation enthalpies for a series of haloethanes were also calculated. Good correlation has been observed between the activation energies for the hydrogen abstraction from haloalkanes by OH radical and the corresponding C−H bond dissociation enthalpy values." @default.
• W1981124423 created "2016-06-24" @default.
• W1981124423 creator A5037255570 @default.
• W1981124423 creator A5047799789 @default.
• W1981124423 date "2000-09-13" @default.
• W1981124423 modified "2023-09-26" @default.
• W1981124423 title "A DFT Study on the C−H Bond Dissociation Enthalpies of Haloalkanes: Correlation between the Bond Dissociation Enthalpies and Activation Energies for Hydrogen Abstraction" @default.
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• W1981124423 doi "https://doi.org/10.1021/jp001815x" @default.
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