Identification for IPR Isomers of Fullerene C_(82) by Theoretical ~(13)C NMR Spectra Calculated by Density Functional Theory

Guangyu Sun; Miklos Kertesz

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Identification for IPR Isomers of Fullerene C_(82) by Theoretical ~(13)C NMR Spectra Calculated by Density Functional Theory

机译：密度泛函理论计算〜（13）C NMR光谱理论鉴定富勒烯C_（82）的IPR异构体

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Optimized geometries and ~(13)C NMR chemical shifts of fullerene C_(82) have been calculated by density functional theory at the B3LYP/6-31G~* level for all isolated-pentagon-rule (IPR) isomers with nonvanishing HOMO-LOME gap (isomers 1,2,3,4,5,and 6).The calculated ~(13)C NMR spectrum of isomer 3 agrees well with the experimental spectrum of the C_2 isomer,while the predicted spectra of isomers 1 and 5 differ significantly from experiment.Thus,the observed isomer is unambiguously assigned to C_(82):3 isomer for the first time,Both the energetic and NMR properties show that isomers 2 and 4 might be observable.

机译：已通过密度泛函理论在B3LYP / 6-31G〜*能级上对所有不存在HOMO-LOME的孤立五边形规则（IPR）异构体通过密度泛函理论计算了富勒烯C_（82）的最佳几何构型和〜（13）C NMR化学位移异构体3的〜（13）C NMR谱图与C_2异构体的实验谱图吻合得很好，而异构体1和5的预测谱图不同（异构体1,2,3,4,5和6）。因此，首次将所观察到的异构体明确分配给C_（82）：3异构体，其高能和NMR性质均表明可观察到异构体2和4。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第22期|共5页
作者
Guangyu Sun; Miklos Kertesz;
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中图分类物理化学（理论化学）、化学物理学;
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1. Identification for IPR Isomers of Fullerene C_(82) by Theoretical ~(13)C NMR Spectra Calculated by Density Functional Theory [J] . Guangyu Sun, Miklos Kertesz The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第22期

机译：密度泛函理论计算〜（13）C NMR光谱理论鉴定富勒烯C_（82）的IPR异构体
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. Theoretical ~(13)C NMR spectra of IPR isomers of fullerene C_(80): a density functional theory study [J] . Guangyu Sun, Miklos Kertesz Chemical Physics Letters . 2000,第4a6期

机译：富勒烯C_（80）的IPR异构体的〜（13）C NMR理论图：密度泛函理论研究
4. A Theoretical Approach to Predict Adsorption Isotherms of Isomers Using Density-Functional-Theory and Lattice-Cluster-Theory [C] . Patrick Zimmermann, Thomas Goetsch, Tim Zeiner AIChE Annual Meeting . 2016

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Identification for IPR Isomers of Fullerene C_(82) by Theoretical ~(13)C NMR Spectra Calculated by Density Functional Theory

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