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相关概念视频

Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

710
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...
710
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.5K
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...
1.5K
Inductive Effects on Chemical Shift: Overview01:27

Inductive Effects on Chemical Shift: Overview

2.1K
The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
2.1K
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.8K
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...
1.8K
¹³C NMR: ¹H–¹³C Decoupling01:04

¹³C NMR: ¹H–¹³C Decoupling

1.8K
The probability of having two carbon-13 atoms next to each other is negligible because of the low natural abundance of carbon-13. Consequently, peak splitting due to carbon-carbon spin-spin coupling is not observed in spectra. However, protons up to three sigma bonds away split the carbon signal according to the n+1 rule, resulting in complicated spectra.
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...
1.8K
Coupled Reactions01:17

Coupled Reactions

10.6K
Cellular processes such as building and breaking down complex molecules occur through stepwise chemical reactions. Some of these chemical reactions are spontaneous and release energy, whereas others require energy to proceed. Cells often couple the energy-releasing reaction with the energy-requiring one to carry out important cell functions. 
Energy in adenosine triphosphate or ATP molecules is easily accessible to do work. ATP powers the majority of energy-requiring cellular reactions....
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相关实验视频

Updated: Jan 18, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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构建压制合集群作为后线性响应方法.

Trine Kay Quady1, Harrison Tuckman1, Eric Neuscamman1,2

  • 1Department of Chemistry, University of California, Berkeley, California 94720, United States.

Journal of chemical theory and computation
|September 10, 2025
PubMed
概括

Aufbau抑制合集群理论有效地纠正激发状态的线性响应方法. 这种方法显著减少了错误,即使从不太准确的起点,特别是电荷转移状态.

科学领域:

  • 量子化学 是一个量子化学.
  • 计算化学计算化学
  • 理论化学 理论化学

背景情况:

  • 线性响应 (LR) 方法被广泛用于研究电子激发状态.
  • 然而,LR方法可能存在不准确性,特别是对于诸如电荷转移状态之类的复杂系统.
  • 开发后校正方法对于提高激发状态计算的可靠性至关重要.

研究的目的:

  • 为了评估Aufbau抑制合集群 (ASCC) 理论作为后线性响应校正.
  • 评估ASCC对基础LR方法中初始不准确性的弹性.
  • 确定ASCC在提高激发状态能量,特别是电荷转移状态的精度方面的有效性.

主要方法:

  • 应用Aufbau抑制合集群理论作为后处理步骤,对标准线性响应计算结果的应用.
  • 从各种起点获得的ASCC结果的比较,包括那些具有已知不准确性的结果.
  • 对能量误差的分析,重点是通过ASCC校正实现的减少,特别是对于电荷转移激发.

主要成果:

  • ASCC理论表明,对初始线性响应计算的质量具有很高的弹性.
  • 最终的ASCC结果是可比的,无论是从准确的还是不太准确的线性响应起点开始.
  • 在电荷转移状态中观察到显著的误差减少,最初的几个电子伏特的误差减少到大约0.1 eV.

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Setting Limits on Supersymmetry Using Simplified Models
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Setting Limits on Supersymmetry Using Simplified Models

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Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry

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Last Updated: Jan 18, 2026

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12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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Setting Limits on Supersymmetry Using Simplified Models
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Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry
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Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry

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结论:

  • Aufbau抑制合集群理论可以作为激发状态计算的强大的后线性响应校正.
  • ASCC固有的轨道放松能力将预先放松参考的需求降至最低,简化了计算.
  • ASCC的有效性,特别是对于具有挑战性的电荷转移状态,突出了其准确电子结构研究的潜力.