C_(98) IPR ISOMERS: COMPUTED RELATIVE STABILITIES

机译：C_（98）知识产权异构者：计算出的相对稳定性

获取原文

获取原文并翻译 | 示例

页面导航

摘要
著录项
相似文献
相关主题

摘要

The complete set of 259 isolated-pentagon-rule (IPR) isomers of C_(98) has been treated by full geometry optimizations with the SAM1, PM3, AM1, and MNDO quantum-chemical semiempirical methods. All the applied methods point out a C_2 species (FM code - 248:C_2) as the lowest-energy structure in the IPR set. In order to predict the relative stabilities at elevated temperatures, entropy contributions are also computed and thus, evaluations in terms of the Gibbs function are possible for this system for the first time. Interesting stability interchanges in the isomeric set are found so that not only the ground-state structure 248:C_2 but also other structures (109:C_1, 108:C_s, 113:C_2) are significantly populated at high temperatures. The results are placed into a wider context of higher fullerenes and their computations.

机译：通过SAM1，PM3，AM1和MNDO量子化学半经验方法的完整几何优化，处理了C_（98）的259个孤立五角形规则（IPR）异构体的完整集合。所有应用的方法都指出C_2种类（FM代码-248：C_2）是IPR集中最低的能量结构。为了预测高温下的相对稳定性，还计算了熵贡献，因此，首次针对该系统进行基于吉布斯函数的评估是可能的。发现了同分异构组中有趣的稳定性互换，因此不仅基态结构248：C_2，而且其他结构（109：C_1、108：C_s，113：C_2）在高温下也显着分布。结果置于较高的富勒烯及其计算的更广泛的上下文中。

著录项

来源
《Fullerenes and Nanotubes: The Building Blocks of Next Generation Nanodevices: Fullorenes》|2003年|P.591-602|共12页
会议地点 Paris(FR);Paris(FR);Paris(FR)
作者
Xiang Zhao; Zdenek Slanina;
展开▼
作者单位

Laboratory of Computational Chemistry Department of Knowledge-Based Information Engineering Toyohashi University of Technology Toyohashi 441-8580, Aichi, Japan;

展开▼
会议组织
原文格式 PDF
正文语种 eng
中图分类无机高分子化合物（高聚物）;
关键词

相似文献

外文文献
中文文献
专利

1. C_(98) IPR isomers: Gibbs-energy based relative stabilities [J] . Xiang Zhao, Zdenek Slanina Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2003,第1a3期

机译：C_（98）IPR异构体：基于吉布斯能量的相对稳定性
2. Theoretical ~(13)C NMR Spectra of IPR Isomers of Fullerenes C_(60),c_(70),C_(72),C_(74),C_(76),and C_(78) Studied by Density Functional Theory [J] . Guangyu Sun, Miklos Kertesz The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2000,第31期

机译：密度泛函理论研究富勒烯C_（60），c_（70），C_（72），C_（74），C_（76）和C_（78）的IPR异构体的理论〜（13）C NMR光谱
3. The Most Stable IPR Isomer of C_(88) Fullerene, C_(s)-C_(88)(17), Revealed by X-ray Structures of C_(88)Cl_(16) and C_(88)Cl_(22) [J] . Shangfeng Yang, Tao Wei, Erhard Kemnitz, Chemistry, an Asian journal . 2012,第2期

机译：C_（88）富勒烯，C_（s）-C_（88）（17）的最稳定的IPR异构体，由C_（88）Cl_（16）和C_（88）Cl_（22）的X射线结构揭示
4. C_(98) IPR ISOMERS: COMPUTED RELATIVE STABILITIES [C] . Xiang Zhao, Zdenek Slanina International symposium on fullerenes, nanotubes, and carbon nanoclusters . 2003

机译：C_（98）IPR异构体：计算的相对稳定性
5. Evaluation of the stability of microencapsulated lycopene isomers. [D] . Nagy, Mark E. 2009

机译：评估微囊化番茄红素异构体的稳定性。
6. Eu@C72: Computed Comparable Populations of Two Non-IPR Isomers [O] . Zdeněk Slanina, Filip Uhlík, Shigeru Nagase, 2017

机译：Eu @ C72：两种非IPR异构体的可比总体
7. Efficient Synthesis of the Os-Os Dimers Cp(CO)2Os2, Cp*(CO)2Os2, and (iPr4C5H)(CO)2Os2 and Computational Studies on the Relative Stabilities of Their Geometrical Isomers [O] . -1

机译：高效合成OS-OS二聚体CP（CO）2OS 2，CP *（CO）2OS 2和（IPR4C5H）（CO）2OS 2和对其几何异构体的相对稳定性的计算研究
8. Calculated Structures and Relative Stabilities of Furoxan, Some 1,2-Dinitrosoethylenes and Other Isomers [R] . Seminario, J. M., Concha, M. C., Politzer, P. 1992

机译：呋咱，一些1,2-二亚硝基乙烯和其他异构体的计算结构和相对稳定性

C_(98) IPR ISOMERS: COMPUTED RELATIVE STABILITIES

摘要

著录项

相似文献

相关主题

期刊订阅