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Citation: WANG Feng, REN Jie, LI Yong-Wang. Enthalpies of Formation and C—C Bond Dissociation Energies of C₁-C₁₄ Alkanes and Alkyl Radicals Calculated via Density Functional Theory Methods[J]. Chinese Journal of Applied Chemistry, ;2009, 26(6): 1484-1488. shu

Enthalpies of Formation and C—C Bond Dissociation Energies of C₁-C₁₄ Alkanes and Alkyl Radicals Calculated via Density Functional Theory Methods

WANG Feng ^a,b ,
REN Jie ^a ,
LI Yong-Wang ^a,,

1.
a State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001;
2.
b Graduate School of Chinese Academy of Sciences, Beijing

Corresponding author: LI Yong-Wang,
Received Date: 15 December 2008
Available Online: 29 April 2009
Fund Project: 国家杰出青年科学基金(20625620)资助项目 (20625620)

Enthalpies of formation and bond dissociation energies(BDE) of n-alkanes and the corresponding radicals of up to 14 carbons,involved in pyrolysis of Fischer-Tropsch naphtha were calculated using various density functional theory(DFT) methods.It was found that the MPW1B95/6-311G(d,p) method was the best in term of accuracy among the methods evaluated,including B97-1,BB1K,B1B95,MPWB1K and MPW1B95.On the basis of this good performance,the MPW1B95/6-311G(d,p) method was used for the estimation of large n-alkanes and their resulting radicals.C—C BDEs of n-alkanes were also examined.The enthalpies of formation of n-alkanes and the radicals had deviations of 0.8 and 2.7 kJ/mol respectively compared with experimental data.For C—C BDEs of n-alkanes,this method predicted the results with a mean absolute deviation of 3.1 kJ/mol.It is noted that by means of the MPW1B95/6-311G(d,p) method the enthalpies of formation can be calculated satisfactorily and the C—C BDEs and their change trend can be predicted reasonably.
- density functional theory,
- bond dissociation energy,
- enthalpy of formation,
- n-alkane,
- alkyl radical
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Enthalpies of Formation and C—C Bond Dissociation Energies of C1-C14 Alkanes and Alkyl Radicals Calculated via Density Functional Theory Methods

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通讯作者: 陈斌, bchen63@163.com

Enthalpies of Formation and C—C Bond Dissociation Energies of C₁-C₁₄ Alkanes and Alkyl Radicals Calculated via Density Functional Theory Methods