Theoretical Study of the C(~3P) + trans-C_4H_8 Reaction

Yan Li; Hui-ling Liu; Xu-ri HuangDe-Quan WangChia-chung Sun

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Theoretical Study of the C(~3P) + trans-C_4H_8 Reaction

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The complex triplet potential energy surface for the reaction of ground-state carbon atom C(~3P) with trans_C_4H_8 is theoretically investigated at the B3LYP/6-311G(d,p) and G3B3(single-point) levels. Various possible isomerization and dissociation pathways are probed. The initial association between C(~3P) and trans-C_4H_8 is found to be the C(~3P) addition to the C=C bond of trans-C_4H_8 to barrierlessly generate the three-membered cyclic isomer 1 CH_3_cCHCCH_CH_3. Subsequently, 1 undergoes a ring-opening process to form the chainlike isomer 3a cis_trans-CH_3CHCCHCH_3, which can either lead to P_6(~2CH_3CHCCCH_3 + ~2H) via the C_H bond cleavage or to P_7(~2CH_3CHCCH + ~2CH_3) via C_C bond rupture. These two paths are the most favorable channels of the title reaction. Other channels leading to products P_1(~2CH_3_cCHCCH + ~2CH_3), P_2(~2CH_3_cCHCC_CH_3 + ~2H), P_3(trans-~2CH_3CHCH + ~2C_2H_3), P_4(cis-~2CH_3CHCH + ~2C_2H_3), P_5(~3CH_3CH + ~1CH_3CCH), P_8(cis-~2CH_3CHCHCCH_2 + ~2H), P_9(trans-~2CH_3CHCHCCH_2 + 2H), P_(10)(~2CH_3CCCH_2 + ~2CH_3), and P_(11)(~2CH_3CHCCHCH_2 + ~2H), however, are much less competitive due to either kinetic or thermodynamic factors. Because the intermediates and transition states involved in the C(~3P) + trans-C_4H_8 reaction all lie below the reactant, the title reaction is expected to be rapid, as is consistent with the measured large rate constant. Our results may be helpful for future experimental investigation of the title reaction.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第24期|6800-6811|共12页
作者
Yan Li; Hui-ling Liu; Xu-ri HuangDe-Quan WangChia-chung Sun;
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作者单位

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China;

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原文格式 PDF
正文语种英语
中图分类 542B0006-1A;
关键词
triplet; bond; investigation;

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Theoretical Study of the C(~3P) + trans-C_4H_8 Reaction

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