Estimation of C-C Bond Dissociation Enthalpies of Large Aromatic Hydrocarbon Compounds Using DFT Methods

Xiao-Qian Yao; Xin-Juan Hou; Gui-Sheng; Yuan-Yuan Xu; Hong-Wei Xiang; Haijun Jiao; Yong-Wang Li

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Estimation of C-C Bond Dissociation Enthalpies of Large Aromatic Hydrocarbon Compounds Using DFT Methods

机译：使用DFT方法估算大型芳烃化合物的C-C键离解焓

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Four density-functional methods (B3LYP, B3PW91, MPW1PW91, and B3P86) are employed to compute the C-C homolytic bond dissociation enthalpies (BDE) of a set of aromatic hydrocarbons related to coal structures with aliphatic linkages. In comparison with the available experimental data, the B3P86 method can provide reasonably reliable BDE values for these model compounds. The BDF values for large aromatic hydrocarbon systems of interest are computed, and the substituent effects are discussed.

机译：四种密度泛函方法（B3LYP，B3PW91，MPW1PW91和B3P86）用于计算与具有脂肪族键的煤结构有关的一组芳香烃的C-C均裂键解离焓（BDE）。与可用的实验数据相比，B3P86方法可以为这些模型化合物提供合理可靠的BDE值。计算了大型目标芳烃体系的BDF值，并讨论了取代基的影响。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2002年第31期|共6页
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Xiao-Qian Yao; Xin-Juan Hou; Gui-Sheng; Yuan-Yuan Xu; Hong-Wei Xiang; Haijun Jiao; Yong-Wang Li;
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中图分类物理化学（理论化学）、化学物理学;
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1. Estimation of C-C Bond Dissociation Enthalpies of Large Aromatic Hydrocarbon Compounds Using DFT Methods [J] . Xiao-Qian Yao, Xin-Juan Hou, Gui-Sheng, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第31期

机译：使用DFT方法估算大型芳烃化合物的C-C键离解焓
2. Formation enthalpies and bond dissociation enthalpies for C_1-C_4 mononitroalkanes by composite and DFT/B3LYP methods [J] . Khrapkovskii G.M., Tsyshevsky R.V., Chachkov D.V., Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2010,第1a3期

机译：复合和DFT / B3LYP法制备C_1-C_4单硝基烷烃的形成焓和键解离焓
3. Hydrocarbon bond dissociation enthalpies: From substituted aromatics to polyaromatics [J] . Van Speybroeck V, Marin GB, Waroquierc M Chemphyschem: A European journal of chemical physics and physical chemistry . 2006,第10期

机译：烃键解离焓：从取代的芳烃到聚芳烃
4. ENTHALPIES OF FORMATION OF RADICALS AND BOND DISSOCIATION ENERGIES FOR AROMATIC COMPOUNDS [C] . Evgeniy A. Miroshnichenko, Tatjana S. Konkova, Yuriy N. Matyushin, International annual conference of Fraunhofer ITC . 2014

机译：芳族化合物自由基的形成焓和键解离能
5. Development of Novel Methods for the Synthesis of Sulfur Compounds by Transformations of Non-activated Carboxylic Acids and Aromatic Carbon-Hydrogen Bonds into Carbon-Sulfur Bonds as a Key Process [D] . 西野　晃太 2019

机译：通过将未活化的羧酸和芳香碳氢键转变为碳硫键的关键过程，开发合成硫化合物的新方法
6. Computation of the bond dissociation enthalpies and free energies of hydroxylic antioxidants using the ab initio Hartree–Fock method [O] . 2013

机译：使用从头算起的Hartree-Fock方法计算羟基抗氧化剂的键解离焓和自由能
7. DFT and ab initio calculations of ionization potentials, proton affinities and bond dissociation enthalpies of aromatic compounds [O] . Denisa Cagardová, Martin Michalík, Erik Klein, 2019

机译：DFT和AB Initio的电离电位，质子亲和力和芳族化合物的粘合解离焓
8. Homolytic bond dissociation energies for C-H bonds adjacent to sulfur and aromatic moieties: The effects of substituents of C-H bond strengths of the benzylic positions in coal model compounds [R] . Alnajjar, M. S., Franz, J. A., Gleicher, G. J., 1993

机译：与硫和芳香族部分相邻的C-H键的均聚键解离能：煤模型化合物中苄基位置的C-H键强度取代基的影响

Estimation of C-C Bond Dissociation Enthalpies of Large Aromatic Hydrocarbon Compounds Using DFT Methods

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