Combustion chemistry: Important features of the C _3H _5 potential energy surface, including allyl radical, propargyl + H _2, allene + H, and eight transition states

Narendrapurapu B.S.; Simmonett A.C.; Schaefer H.F.; Miller J.A.; Klippenstein S.J.

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Combustion chemistry: Important features of the C _3H _5 potential energy surface, including allyl radical, propargyl + H _2, allene + H, and eight transition states

机译：燃烧化学：C _3H _5势能面的重要特征，包括烯丙基，炔丙基+ H _2，丙二烯+ H和八个过渡态

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The C _3H _5 potential energy surface (PES) encompasses molecules of great significance to hydrocarbon combustion, including the resonantly stabilized free radicals propargyl (plus H _2) and allyl. In this work, we investigate the interconversions that take place on this PES using high level coupled cluster methodology. Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunning's correlation consistent quadruple-ζ basis set cc-pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. Our benchmarks provide a zero-point vibrational energy (ZPVE) corrected barrier of 10.0 kcal mol ~(-1) for conversion of allene + H to propargyl + H _2. We also find that the barrier for H addition to a terminal carbon atom in allene leading to propenyl is 1.8 kcal mol ~(-1) lower than that for the addition to a central atom to form the allyl radical.

机译：C _3H _5势能面（PES）包含对烃燃烧具有重要意义的分子，包括共振稳定的自由基炔丙基（加H _2）和烯丙基。在这项工作中，我们使用高级耦合聚类方法研究在此PES上发生的相互转换。使用具有单，双和摄动三重激发[CCSD（T）]的耦合簇理论，结合邓宁的相关一致的四重ζ基准集cc-pVQZ，可以获得准确的几何形状。然后，通过使用cc-pVXZ（X = D，T，Q，5、6）基组和相关处理，在耦合点方案内，通过系统的一系列计算来精炼这些固定点的能量具有完整的单，双和三重激发以及微扰四重激发[CCSDT（Q）]。我们的基准测试提供了10.0 kcal mol〜（-1）的零点振动能（ZPVE）校正的势垒，用于将烯丙基+ H转化为炔丙基+ H _2。我们还发现，在导致丙烯基的烯丙基中，H加成末端碳原子的势垒比中心原子成烯丙基的加成势垒低1.8 kcal mol〜（-1）。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第49期|共6页
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Narendrapurapu B.S.; Simmonett A.C.; Schaefer H.F.; Miller J.A.; Klippenstein S.J.;
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1. Combustion chemistry: Important features of the C _3H _5 potential energy surface, including allyl radical, propargyl + H _2, allene + H, and eight transition states [J] . Narendrapurapu B.S., Simmonett A.C., Schaefer H.F., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第49期

机译：燃烧化学：C _3H _5势能面的重要特征，包括烯丙基，炔丙基+ H _2，丙二烯+ H和八个过渡态
2. Ab initio Study of C_4H_3 Potential Energy Surface and Reaction of Ground-State Carbon Atom with Propargyl Radical [J] . Trung Ngoc Le, Alexander M. Merbel, Ralf I. Kaiser Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2001,第13期

机译：从头开始研究C_4H_3势能面以及基态碳原子与炔丙基自由基的反应
3. Note: Accurate ab initio predictions of ionization energies of propargyl and allyl radicals: Revisited [J] . Lau K.-C., Ng C.Y. The Journal of Chemical Physics . 2011,第24期

机译：注意：炔丙基和烯丙基自由基的电离能的准确的从头开始预测：复习
4. THEORETICAL KINETIC ESTIMATES FOR THE RECOMBINATION OF HYDROGEN ATOMS WITH PROPARGYL AND ALLYL RADICALS [C] . LAWRENCE B. HARDING, STEPHEN J. KLIPPENSTEIN Proceedings of the Combustion Institute . 2000

机译：氢原子与炔丙基和烯丙基自由基重组的理论动力学估计
5. I. Chemoselective catalytic hydrogenation of alpha, beta-unsaturated aldehydes and ketones using soluble copper(I) hydrides II. Free radical alkylation of titanium(III) allyl and propargyl complexes. [D] . Chen, Jianxian. 1999

机译：I.使用可溶的氢化铜（I）对α，β-不饱和醛和酮进行化学选择性催化氢化。钛（III）烯丙基和炔丙基复合物的自由基烷基化。
6. Synthesis of benzothiophene and indole derivatives through metal-free propargyl–allene rearrangement and allyl migration [O] . Jinzhong Yao, Yajie Xie, Lianpeng Zhang, 2017

机译：通过无金属的炔丙基-丙二烯重排和烯丙基迁移来合成苯并噻吩和吲哚衍生物
7. Ab Initio Study of C4H3 Potential Energy Surface and Reaction of Ground-State Carbon Atom with Propargyl Radical [O] . 2000

机译：C4H3势能面的从头算研究及基态碳原子与丙炔基自由基的反应
8. Theoretical Kinetic Estimates for the Recombination of Hydrogen Atoms with Propargyl and Allyl Radicals [R] . Harding, L. B. , Klippenstein, S. J. 2000

机译：炔丙基和烯丙基自由基重组氢原子的理论动力学估算

Combustion chemistry: Important features of the C _3H _5 potential energy surface, including allyl radical, propargyl + H _2, allene + H, and eight transition states

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