| 立体HSP(S)S连接方式异构体的结构与稳定性 |
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| 引用本文： | 于海涛,李长兴,张新.立体HSP(S)S连接方式异构体的结构与稳定性[J].黑龙江大学自然科学学报,2003,20(1):100-103. |
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| 作者姓名： | 于海涛 李长兴 张新 |
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| 作者单位： | 黑龙江大学化学化工学院,黑龙江,哈尔滨,150080 |
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| 基金项目： | 国家自然科学基金资助项目(20171016,20271019)，b黑龙江省自然科学基金资助项目(E00-16)，黑龙江大学杰出青年科学基金资助项目(J200106)，黑龙江大学博士启动基金资助项目(2002) |
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| 摘 要： | 采用密度泛函方法优化得到了二个新的HSP(S)S连接方式的异构体,并对它们的几何结构与电子结构进行了讨论。结果表明,电子结构因素和几何因素均使它们的能量降低,并能稳定体系中的PSS三元环,再考虑到解离的能量较高,预测在实验中可以检测到这二个异构体。
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| 关 键 词： | HPS3体系 稳定性 异构体 电子结构 |
| 文章编号： | 1001-7011(2003)01-0100-04 |
| 修稿时间： | 2002年10月20 |
The structures and stability of two stereo isomers with HSP(S)S connectivity |
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| YU Hai-tao,LI Chang -xing,ZHANG Xin.The structures and stability of two stereo isomers with HSP(S)S connectivity[J].Journal of Natural Science of Heilongjiang University,2003,20(1):100-103. |
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| Authors: | YU Hai-tao LI Chang -xing ZHANG Xin |
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| Abstract: | Two novel isomers of HPS3 system which have HSP(S)S connectivity are obtained by means of density functional methods, while their geometries and electronic structures are predicted. The results indicate that the total energies of the two isomers are relatively lower because of the nature of their geometries and electronic structures, which can stabilize PSS three -membered ring. In view of higher dissociation energies, the two isomers should be experimentally observed. |
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| Keywords: | HPS3 system stability isomer electronic structure |
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