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相关概念视频

¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.0K
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...
1.0K
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

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Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
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Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

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Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...
214
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

1.1K
When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
1.1K
2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

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Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other...
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基于分散校正的r2SCAN双混合函数.

Lukas Wittmann1, Hagen Neugebauer1, Stefan Grimme1

  • 1Mulliken Center for Theoretical Chemistry, Beringstraße 4, D-53115 Bonn, Germany.

The Journal of chemical physics
|December 8, 2023
PubMed
概括
此摘要是机器生成的。

基于r2SCAN的新型双混合功能显示了对主组和金属有机热化学的性能改进. 优化的变体优于现有方法,提供强大的和广泛适用的计算化学工具.

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科学领域:

  • 计算化学计算化学
  • 量子化学 是一个量子化学.
  • 密度函数理论 密度函数理论

背景情况:

  • 开发精确高效的交换相关函数对于预测化学性质至关重要.
  • 半局部元泛化梯度近似 (meta-GGA) 函数,如r2SCAN,提供精度和计算成本之间的平衡.
  • 全球双混合函数组合了GGA,元-GGA和混合函数的元素,以提高性能.

研究的目的:

  • 开发和评估使用r2SCAN函数的新型亚亚巴特连接衍生的全球双混合功能.
  • 调查不同的Hartree-Fock交换 (HFX) 百分比和MP2调节对功能性能的影响.
  • 根据热化学的既定基准来评估这些新功能性的性能.

主要方法:

  • 从r2SCAN元-GGA函数中创建双混合函数.
  • 用50%和69%的HFX (Pr2SCAN50,Pr2SCAN69) 对函数的实证优化.
  • 包括MP2规范化 (κPr2SCAN50) 和范围分离的HFX (ωPr2SCAN50) 变体.
  • 结合伦敦分散校正 (D4,NL) 和对90个基准集 (25,800个数据点) 的综合测试.

主要成果:

  • 优化的功能,特别是Pr2SCAN50-D4,Pr2SCAN69-D4和Pr2SCAN50-D4,在主组和金属有机热化学中表现出卓越的性能.
  • 所有四个开发的函数 (Pr2SCAN69-D4,Pr2SCAN50-D4, κPr2SCAN50-D4, ωPr2SCAN50-D4) 的性能都超过了参考的PWPB95-D4函数.
  • 具有中度HFX (50%) 的变种在各种化学系统中表现出强大的性能.

结论:

  • 开发的基于r2SCAN的双混合功能器代表了计算热化学的重大进步.
  • 这些功能为主要组和过渡金属化学应用提供了更高的准确性和稳定性.
  • 该研究强调了将元GGA与双混合方法结合起来,用于高性能电子结构计算的潜力.