Theoretical Investigations on the Reactions of C_6H_5~+ and C_(10)H_7~+ with D_2

机译：C_6H_5〜+和C_（10）H_7〜+与D_2反应的理论研究

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The recent discovery of benzene and polycyclic aromatic hydrocarbons (PAHs) in the interstellar clouds has increased the interest in this entire qlass of molecules, which result to be the object of several theoretical and experimental investigations. In this work, we have studied the reactions of the phenylium, C_6H_5~+, and the naphtylium cation, C_(10)H_7~+, with D_2. All calculations have been carried out at B3LYP/6-31G* level of theory and they suggest that the addition products, C_6H_5D_2~+ and C_(10)H_7D_2~+, once formed, can be stabilized by unreactive collisions or lose a neutral molecule (H_2 or HD) or an atom (H or D), respectively.

机译：星际云中苯和多环芳烃（PAHs）的最新发现增加了人们对整个分子质量的兴趣，这成为一些理论和实验研究的目的。在这项工作中，我们研究了ium鎓C_6H_5〜+和萘阳离子C_（10）H_7〜+与D_2的反应。所有计算均在理论上的B3LYP / 6-31G *水平下进行，它们表明加成产物C_6H_5D_2〜+和C_（10）H_7D_2〜+一旦形成，就可以通过无反应性碰撞稳定或失去中性分子（H_2或HD）或原子（H或D）。

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《International Conference on Computational Science - ICCA 2003 Pt.2 Jun 2-4, 2003 Melbourne, Australia and St. Petersburg, Russia》|2003年|p.366-375|共10页
会议地点 Melbourne(AU) St. Petersburg(RU);Melbourne(AU) St. Petersburg(RU)
作者
Marco Di Stefano; Marzio Rosi; Antonio Sgamellotti;
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CNR Institute of Molecular Sciences and Technologies, c/o Department of Chemistry, University of Perugia, Via Elce di Sotto 8, 06123 Perugia, Italy;

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正文语种 eng
中图分类自动化技术、计算机技术;
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机译：从头算计算得出的热化学性质：烟尘形成中重要的pi和σ自由基：·C_3H_3（炔丙基），·C_4H_3，·C_（13）H_9（苯基），·C_6H_5（苯基），〜·C10H7（萘基）），·C_（14）H_9（蒽基），·C_（14）H_9（菲基），·C_（16）H_9（吡啶基）·C_（12）H_7（ac基）和·C_（12）H_9（联苯基））
2. Kinetic Study of the 2-Naphthyl (C_(10)H_7)Radical Reaction with C_2H_2 [J] . J. Park, Hue M. T. Nguyen, Z. F. Xu, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第44期

机译：C_2H_2与2-萘基（C_（10）H_7）自由基反应的动力学研究
3. A theoretical investigation on the structures and stabilities of C _(60)X_(18) and C_(70)X_(10) (X = H, F, Cl, and Br) [J] . Gao L.-X., Gan L.-H., An J., Structural Chemistry . 2011,第4期

机译：C _（60）X_（18）和C_（70）X_（10）（X = H，F，Cl和Br）的结构和稳定性的理论研究
4. Theoretical Investigations on the Reactions of C_6H_5~+ and C_(10)H_7~+ with D_2 [C] . Marco Di Stefano, Marzio Rosi, Antonio Sgamellotti International Conference on Computational Science . 2003

机译：关于C_6H_5〜+和C_（10）H_7〜+的理论研究与D_2
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7. Theoretical Investigations on the Reactions of C6H5 + and C10H7 + with D2 [O] . Marco Di Stefano, Marzio Rosi, Antonio Sgamellotti 2003

机译：用D2对C6H5 +和C10H7 +反应的理论研究

Theoretical Investigations on the Reactions of C_6H_5~+ and C_(10)H_7~+ with D_2

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