相关实验视频

Updated: Jan 12, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

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预测Ti-49 NMR化学转移与新的NMR-DKH基准集

Matheus Gunar Ramalho Gomes1,2, Catherine Rodrigues Siqueira de Souza2, Diego Fernando da Silva Paschoal2

  • 1LQC-MM-Laboratório de Química Computacional e Modelagem Molecular, Instituto de Química, Universidade Federal Fluminense, Niterói, Brazil.

Journal of computational chemistry
|November 3, 2025
PubMed
概括

一个新的计算协议准确地预测了-49核磁共振 (NMR) 的化学变化. 这种方法为-49的NMR研究提供了相对论计算的经济有效和强大的替代方案.

关键词:
在 DFT 方面,它是最重要的.(IV) 复合体是什么?-49的使用情况.设置的基础 设置的基础核磁共振是一种核磁共振.

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NMR Spectroscopy: Chemical Shift Overview

The position of the absorption signal of a sample is reported relative to the position of the signal of tetramethylsilane (TMS), which is added as an internal reference while recording spectra. The difference between the absorption frequencies of the sample and TMS (in Hz) is divided by the spectrometer operating frequency (in MHz) to obtain a dimensionless quantity called the chemical shift. It is reported on the δ (delta) scale and expressed in parts per million.
For instance, the proton...
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As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
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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...
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¹H NMR: Complex Splitting

A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
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