The 'Invisible' ~(13)C NMR Chemical Shift of the Central Carbon Atom in [(Ph_3PAu)_6C]~(2+):A Theoretical Investigation

Boris Le Guennic; Johannes Neugebauer; Markus Reiher; Jochen Autschbach

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The 'Invisible' ~(13)C NMR Chemical Shift of the Central Carbon Atom in [(Ph_3PAu)_6C]~(2+):A Theoretical Investigation

机译：[（Ph_3PAu）_6C]〜（2+）中中心碳原子的“不可见”〜（13）C NMR化学位移：理论研究

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The experimental ~(13)C NMR chemical shift of the central carbon atom in the octahedral [(Ph_3PAu)_6C]~(2+) cluster was investigated on the basis of relativistic density functional calculations.In order to arrive at independent model conclusions regarding the value of the chemical shift,a systematic study of the dependence of the cluster structure on the phosphine ligands,the chosen density functionals,and the basis set size was conducted.The best structures obtained were then used in the NMR calculations.Because of the cage-like cluster structure a pronounced deshielding of the central carbon nucleus could have been expected.However,upon comparison with the ~(13)C NMR properties of the related complex [C{Au[P(C_6H_5)_2(p-C_6H_4NMe_2)])_6]~(2+),Schmidbaur et al.have assigned a signal at delta = 135.2 ppm to the interstitial carbon atom.Our calculations confirm this value in the region of the aromatic carbon atoms of the triphenylphosphine ligands.The close-lying signals of the 108 phenyl carbon atoms can explain the difficulties of assigning them experimentally.

机译：在相对论密度泛函计算的基础上，研究了八面体[（Ph_3PAu）_6C]〜（2+）团簇中中心碳原子的实验〜（13）C NMR化学位移。化学位移的值，对簇结构对膦配体的依赖性，所选的密度泛函和基集大小进行了系统研究，然后将获得的最佳结构用于NMR计算。笼状簇结构，中央碳核的显着去屏蔽是可以预期的。然而，与相关配合物[C {Au [P（C_6H_5）_2（p-C_6H_4NMe_2） ]）_ 6]〜（2 +），Schmidbaur等人已为间隙碳原子分配了delta = 135.2 ppm的信号。我们的计算结果证实了该值在三苯基膦配体的芳族碳原子区域内。 108 phen的说谎信号碳原子可以解释通过实验分配它们的困难。

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《Chemistry: A European journal》 |2005年第5期|共10页
作者
Boris Le Guennic; Johannes Neugebauer; Markus Reiher; Jochen Autschbach;
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正文语种 eng
中图分类化学;
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cluster compounds; density functional calculations; gold; NMR spectroscopy relativistic effects;

机译：团簇化合物;密度泛函计算;金;NMR光谱学相对论效应;

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1. The "Invisible" ~(13)C NMR Chemical Shift of the Central Carbon Atom in [(Ph_3PAu)_6C]~(2+):A Theoretical Investigation [J] . Boris Le Guennic, Johannes Neugebauer, Markus Reiher, Chemistry: A European journal . 2005,第5期

机译：[（Ph_3PAu）_6C]〜（2+）中中心碳原子的“不可见”〜（13）C NMR化学位移：理论研究
2. Investigation of pure inductive effects on benzene ring by C-13 NMR chemical shifts: A theoretical study using fictitious nuclear charges of hydrogen atoms ('H* method') [J] . Dumont E, Chaquin P Chemical Physics Letters . 2007,第4a6期

机译：通过C-13 NMR化学位移研究对苯环的纯感应作用：使用氢原子虚拟核电荷的理论研究（“ H *方法”）
3. Investigation of pure inductive effects on benzene ring by C-13 NMR chemical shifts: A theoretical study using fictitious nuclear charges of hydrogen atoms ('H* method') [J] . Dumont E, Chaquin P Chemical Physics Letters . 2007,第4a6期

机译：通过C-13 NMR化学位移研究对苯环的纯感应作用：使用氢原子虚拟核电荷的理论研究（“ H *方法”）
4. Density Functional Studies of the ~(13)C NMR Chemical Shifts in Single-Walled Carbon Nanotubes [C] . Eva Zurek, Jochen Autschbach International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007); 20070925-30; Corfu(GR) . 2007

机译：单壁碳纳米管中〜（13）C NMR化学位移的密度泛函研究
5. CRYSTAL PACKING EFFECTS ON THE PHOTOCHEMICAL OXIDATION AND SOLID STATE CARBON-13 NMR CHEMICAL SHIFTS OF SEVERAL ANTI-INFLAMMATORY STEROIDS (POLYMORPHISM, CONFORMATION, STABILITY) [D] . SUTTON, PAUL ALLEN 1984

机译：晶体包装对几种抗炎性甾体（多形，构象，稳定性）的光化学氧化和固态碳13 NMR化学位移的影响
6. Solid state 13C NMR of unlabeled phosphatidylcholine bilayers: spectral assignments and measurement of carbon-phosphorus dipolar couplings and 13C chemical shift anisotropies. [O] . C R Sanders 2nd 1993

机译：固态13 C NMR的未标记的磷脂酰胆碱双层：光谱分配和碳磷偶极耦合和13 C化学位移各向异性的测量。
7. 1H and 13C NMR Chemical shift assignments of a cyclopentane-fused cis-azetidinone (cis-azabicyclo[3.2.0]heptan-7-one). A theoretical and experimental investigation [O] . Gergely Dezső, Ferenc Evanics, György Dombi, 1999

机译：1H和13C NmR化学位移分配环戊烷稠合的顺式 - 氮杂环丁酮（顺式 - 氮杂双环[3.2.0]庚-7-酮）。理论和实验调查

The 'Invisible' ~(13)C NMR Chemical Shift of the Central Carbon Atom in [(Ph_3PAu)_6C]~(2+):A Theoretical Investigation

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