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Updated: Jun 14, 2026

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固态115In和31PNMR研究的三氨酸三化物添加剂的固态115In和31P
Fu Chen1, Guibin Ma, Guy M Bernard
1Department of Chemistry, Gunning/Lemieux Chemistry Centre, University of Alberta, Edmonton, Alberta, Canada T6G 2G2.
Journal of the American Chemical Society
|March 31, 2010
概括
这项研究使用NMR光谱学和DFT计算来研究三素 (III) 三化添加物. 印屏蔽因素类型而异,旋转-旋转合取决于素联体的基本性.
科学领域:
- 无机化学 无机化学
- 固态化学 固态化学
- 计算化学的计算化学
背景情况:
- 在协调化学中,三四氨酸的(III) 三化添加物很重要.
- 了解它们的电子结构和粘接对于开发新材料至关重要.
研究的目的:
- 为了研究三素的结构和电子特性,三化添加物.
- 描述在和核中的电场梯度和磁屏蔽张量.
- 确定 (115) In-(31) P 旋转-旋转合常数及其对联体性质的依赖.
主要方法:
- 固态 (115) 在和 (31) P NMR 光谱学.
- 相对论密度函数理论 (DFT) 的计算.
- 单晶X射线 difraktion 的使用方法.
主要成果:
- (115) 在四极合常量范围从+/-1.25到-166.0 MHz.
- 对于酸来说,印屏蔽是最高的,对于化添加物来说是最低的,这与DFT计算一致.
- 旋转-旋转合常量 ((1) J((115) In,(31) P)) 随着胺联体的基本性而增加.
结论:
- 联体的旋转轨道效应会影响核屏蔽.
- DFT计算准确地复制了屏蔽和旋转合的实验趋势.
- 费米接触和自旋双极机制都对 (115) In - (31) P自旋-自旋合有所贡献.
相关概念视频
Other Nuclides: 31P, 19F, 15N NMR
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While fluorine-19 and phosphorous-31 have high natural abundances (100%) and positive gyromagnetic ratios, nitrogen-15 has a low natural abundance and a negative gyromagnetic ratio. However, nitrogen-15 is still preferred over nitrogen-14 (which has a high...
While fluorine-19 and phosphorous-31 have high natural abundances (100%) and positive gyromagnetic ratios, nitrogen-15 has a low natural abundance and a negative gyromagnetic ratio. However, nitrogen-15 is still preferred over nitrogen-14 (which has a high...
Insensitive Nuclei Enhanced by Polarization Transfer (INEPT)
Insensitive Nuclei Enhanced by Polarization Transfer (INEPT) is an advanced Nuclear Magnetic Resonance (NMR) technique specifically designed to detect and enhance the signals of low-abundance nuclei, such as carbon-13 and nitrogen-15, in small molecules. The fundamental principle behind INEPT is the transfer of polarization from a more abundant and highly polarizable nucleus, typically hydrogen-1, to the low-abundance nucleus of interest. This process effectively boosts the NMR signal of the...
Chemical Shift: Internal References and Solvent Effects
In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
Hybridization of Atomic Orbitals II
sp3d and sp3d 2 Hybridization
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Chirality is most prevalent in carbon-based tetrahedral compounds, but this important facet of molecular symmetry extends to sp3-hybridized nitrogen, phosphorus and sulfur centers, including trivalent molecules with lone pairs. Here, the lone pair behaves as a functional group in addition to the other three substituents to form an analogous tetrahedral center that can be chiral.
A consequence of chirality is the need for enantiomeric resolution. While this is theoretically possible for all...
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