Modelling the C-13 NMR chemical shifts of C-84 fullerenes

Heine T.; Fowler PW.; Seifert G.; Buhl M.

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Modelling the C-13 NMR chemical shifts of C-84 fullerenes

机译：模拟C-84富勒烯的C-13 NMR化学位移

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Simulations of C-13 NMR shielding constants for fullerenes, based on the density-functional based tight-binding (DFTB) and individual gauge for local orbitals (IGLO) methods, are presented. This IGLO-DFTB model incorporates a correction scheme for the energies of the virtual states together with one empirical scaling factor. The IGLO-DFTB chemical shifts for a large test set of fullerenes are well correlated with those from ab initio calculations. Chemical shifts of the 24 isolated-pentagon isomers C-84 are evaluated and compared with recent experimental work. (C) 2000 Elsevier Science B.V. All rights reserved. [References: 31]

机译：提出了基于密度泛函的紧密结合（DFTB）和局部轨道的单个量规（IGLO）方法的富勒烯C-13 NMR屏蔽常数的模拟。该IGLO-DFTB模型结合了一种针对虚拟状态能量的校正方案以及一个经验比例因子。大型富勒烯测试集的IGLO-DFTB化学位移与从头算计算的相关性很好。评价了24种分离的五边形异构体C-84的化学位移，并将其与最近的实验工作进行了比较。（C）2000 Elsevier Science B.V.保留所有权利。 [参考：31]

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《Chemical Physics Letters》 |2000年第6期|共8页
作者
Heine T.; Fowler PW.; Seifert G.; Buhl M.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Nuclear-magnetic-resonance; Molecular-structure; Carbon; C-70; C-60; Gas; Approximation; Behavior; Clusters; Isomers;

机译：核磁共振;分子结构;碳;C-70;C-60;气体;近似;行为;簇;异构体;

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1. Modelling the C-13 NMR chemical shifts of C-84 fullerenes [J] . Heine T., Fowler PW., Seifert G., Chemical Physics Letters . 2000,第5a6期

机译：模拟C-84富勒烯的C-13 NMR化学位移
2. Are there reliable DFT approaches for C-13 NMR chemical shift predictions of fullerene C-60 derivatives? [J] . Tulyabaev Arthur R., Kiryanov Ilya I., Samigullin Ilnaz S., International Journal of Quantum Chemistry . 2017,第1期

机译：富勒烯C-60衍生物的C-13 NMR化学换档预测是否有可靠的DFT方法？
3. Are there reliable DFT approaches for C-13 NMR chemical shift predictions of fullerene C-60 derivatives? [J] . Tulyabaev Arthur R., Kiryanov Ilya I., Samigullin Ilnaz S., International Journal of Quantum Chemistry . 2017,第1期

机译：是否有可靠的DFT方法来预测富勒烯C-60衍生物的C-13 NMR化学位移？
4. Fullerene Chirality Studies: Resolution and Stereochemical Assignments of Fulleropyrrolidine Stereoisomers by ~3He NMR [C] . Xuefei Tan, David I. Schuster, Stephen R. Wilson, Symposium on recent advance in the chemistry and physics of fullerenes and related materials;Meeting of The Electrochemical Society . 1998

机译：富勒烯手性研究：〜3He NMR拆分和富勒吡咯烷立体异构体的立体化学分配
5. Development and structural application of NMR methods for the measurement of residual dipolar couplings and phosphorus-31 chemical shift anisotropy in RNA, using ribosomal helix-35 psi(746) as a model molecule. [D] . O'Neil-Cabello, Erin. 2004

机译：使用核糖体螺旋-35 psi（746）作为模型分子，用于测量RNA中残留偶极偶合和磷31化学位移各向异性的NMR方法的开发和结构应用。
6. NightShift: NMR shift inference by general hybrid model training - a framework for NMR chemical shift prediction [O] . Anna Katharina Dehof, Simon Loew, Hans-Peter Lenhof, 2013

机译：NightShift：通过一般的混合模型训练进行NMR位移推断-NMR化学位移预测的框架
7. Graphic representation of C-13 NMR chemical shifts ; The chemical shifts for alkene and alkyne carbons [O] . Shigeyuki TANAKA, Shozo TODA, Kiyoshi MUSHA, 1976

机译：C-13 NMR化学位移的图形表示;烯烃和炔烃的化学转移

Modelling the C-13 NMR chemical shifts of C-84 fullerenes

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