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| C10H3自由基和C10H3+阳离子的结构和热力学稳定性 | |
| 引用本文： | 任洁,张聪杰,武海顺.C10H3自由基和C10H3+阳离子的结构和热力学稳定性[J].化学世界,2011,52(12):711-715,727. |
| 作者姓名： | 任洁 张聪杰 武海顺 |
| 作者单位： | 1. 广东纺织职业技术学院,广东佛山,528041 2. 陕西师范大学化学与材料科学学院,陕西西安,710120 3. 山西师范大学化学与材料科学学院,山西临汾,041004 |
| 摘 要： | 采用密度泛函理论B3LYP/6-31G*方法对C10 H3中性和阳离子所有可能的构型、振动频率及热力学稳定性进行研究.基于目前的计算结果,C0 H3和C10 H3+最稳定的构型都是具有Cs对称的十元环构型.如果构型里具有单叁键相互交替的聚炔烃结构,这个异构体就具有≈40 cm-1最低频率.C10通过加氢反应可以减小环内... |
| 关 键 词： | C10 H3 C10 H3+ 稳定性 张力释放能 |
Structure and Thermodynamic Stability of C_(10)H_3 Radical and C_(10)H_3~+ Cation |
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| REN Jie,ZHANG Cong-jie,WU Hai-shun.Structure and Thermodynamic Stability of C_(10)H_3 Radical and C_(10)H_3~+ Cation[J].Chemical World,2011,52(12):711-715,727. | |
| Authors: | REN Jie ZHANG Cong-jie WU Hai-shun |
| Affiliation: | REN Jie1,ZHANG Cong-jie2,WU Hai-shun3(1.Guangdong Institute of Textile Technology,Guangdong Foshan 528041,China,2.School of Chemistry and Material Science,Shaanxi Normal University,Shaanxi Xi'an 710062,3.School of Chemistry and Material Science,Shanxi Normal University,Shanxi Linfen 041004,China) |
| Abstract: | Density functional theory B3LYP with 6-31G* basis set was used to investigate the geometries,vibrational frequencies and thermodynamic stability of possible structures of C10H3 radical and C10H3+ cation.Present calculations show that the most stable structure of C10H3 radical and C10H3+ cation is ten-membered ring structure with Cs symmetry.The lowest frequency origins in 40 cm-1 of C10H3 and C10H3+ which show polyacetylenic structure.Furthermore,hydrogenation can relax the strain and make the isomer of C10... |
| Keywords: | C10H3 C10H3 stability released energy |
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