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関連する概念動画

Determination of Crystal Structures01:29

Determination of Crystal Structures

20
In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
20
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.7K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
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...
1.7K
2D NMR: Overview of Homonuclear Correlation Techniques01:16

2D NMR: Overview of Homonuclear Correlation Techniques

750
Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
COSY90 is the standard two-dimensional (2D) COSY experiment that...
750
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

1.4K
At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
1.4K
Imperfections in Crystal Structure: Stoichiometric Point Defects01:26

Imperfections in Crystal Structure: Stoichiometric Point Defects

29
Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
29
NMR Spectrometers: Resolution and Error Correction01:14

NMR Spectrometers: Resolution and Error Correction

1.1K
When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...
1.1K

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

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NMR結晶学における位置変数

Albert Hofstetter1, Lyndon Emsley1

  • 1Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL) , CH-1015 Lausanne, Switzerland.

Journal of the American Chemical Society
|February 2, 2017
PubMed
まとめ
この要約は機械生成です。

核磁共振 (NMR) 結晶学によって決定された 結晶構造における原子位置の不確実性を定量化するための 新しい方法を開発しました このアプローチは従来のX線微分法よりも高い精度を提供します.

さらに関連する動画

Picometer-Precision Atomic Position Tracking through Electron Microscopy
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Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography
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Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography

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関連する実験動画

Last Updated: Mar 8, 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

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Picometer-Precision Atomic Position Tracking through Electron Microscopy
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Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography
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科学分野:

  • 固体核磁共振 (NMR) スペクトロシー
  • クリスタルグラフィー
  • コンピュータ化学

背景:

  • 化学シフトベースのNMR結晶学は,結晶構造を決定するための強力な技術です.
  • これらの構造の信頼性を理解するために,位置的不確実性を定量化することが重要です.
  • NMR結晶学における不確実性の定量化のための既存の方法は限られている.

研究 の 目的:

  • NMR結晶学で決定された結晶構造の位置不確実性を定量化するための新しい方法を開発し,検証する.
  • 平均と原子特異の位置精度 (同otropicと anisotropic) を評価する.
  • NMR結晶学の精度を単結晶X線微分法と比較する.

主な方法:

  • 分子動力学 (MD) のシミュレーションと密度関数理論 (DFT) の計算を組み合わせる.
  • 実験的および計算的化学シフトの不確実性を組み込む.
  • 薬剤を含む様々な有機結晶構造にこの方法を適用する.

主要な成果:

  • 開発された方法は,平均と原子特異の位置不確実性を成功裏に定量化します.
  • コカイン,フルタミド,フルーフェナミク酸,ペニシリンGK塩,AZD8329の結晶構造に示された.
  • コカインの位置的平方根偏差 (RMSD) の不確実性は0.17 Åであった.

結論:

  • 提案された方法は,NMR結晶学における位置精度を評価するための堅固な方法を提供します.
  • この不確実性の定量化を用いたNMR結晶は,X線微分よりも高い位置精度を達成する.
  • この進歩は,構造の決定のためのNMR結晶学の信頼性と有用性を高めます.