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相关概念视频

Hydrogen Bonds01:04

Hydrogen Bonds

7.7K
A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
7.7K
Bond Energies and Bond Lengths02:49

Bond Energies and Bond Lengths

24.8K
Stable molecules exist because covalent bonds hold the atoms together. The strength of a covalent bond is measured by the energy required to break it, that is, the energy necessary to separate the bonded atoms. Separating any pair of bonded atoms requires energy — the stronger a bond, the greater the energy required to break it.
24.8K
IR Spectrum Peak Broadening: Hydrogen Bonding01:23

IR Spectrum Peak Broadening: Hydrogen Bonding

776
The vibrational frequency of a bond is directly proportional to its bond strength. As a result, stronger bonds vibrate at higher frequencies, while weaker bonds vibrate at lower frequencies. The stretching vibration of the strong O–H bond in alcohols and phenols (very dilute solution or gas phase) appears as a sharp peak at 3600–3650 cm−1.
However, the extent of hydrogen bonding influences the observed stretching frequency and band broadening. Intermolecular or intramolecular...
776
Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

46.3K
Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
46.3K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

18.7K
Molecular Orbital Energy Diagrams
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VSEPR Theory and the Effect of Lone Pairs04:01

VSEPR Theory and the Effect of Lone Pairs

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Effect of Lone Pairs of Electrons on Molecule Geometry
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相关实验视频

Updated: May 15, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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对于四重键的密度功能基准.

Usman Ahmed1, Mikael P Johansson1,2, Susi Lehtola1

  • 1Department of Chemistry, University of Helsinki, P.O. Box 55, A. I. Virtasen aukio 1, FI-00014, Finland. susi.lehtola@helsinki.fi.

Physical chemistry chemical physics : PCCP
|April 9, 2025
PubMed
概括
此摘要是机器生成的。

密度函数理论 (DFT) 接近键的能量. 具有D3BJ分散校正的B97M-V函数最好地重现了基准能量,优于其他密度函数近似 (DFAs).

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Measuring Biomolecular DSC Profiles with Thermolabile Ligands to Rapidly Characterize Folding and Binding Interactions
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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.
  • 超分子化学 超分子化学

背景情况:

  • 键是一种关键的非共价相互作用,对分子自我组织和超分子结构至关重要.
  • 通过*ab initio*方法准确描述结合,对于大型系统来说,计算成本很高.
  • 密度函数理论 (DFT) 为大型分子组件提供了准确性和计算效率的平衡.

研究的目的:

  • 为了对152个密度函数近似 (DFAs) 在重现高精度结能量的性能进行基准测试.
  • 确定最可靠的DFAs用于研究大型分子系统中的键.
  • 引导选择适当的DFAs用于涉及键的计算化学应用.

主要方法:

  • 利用了14个四倍键二次体的高度精确的键能量的数据集,此前通过推断合集群能量到完整的基础设定极限来获得.
  • 评估了152种不同的DFAs,以检测它们能够复制这些基准结能量的能力.
  • 分析了包括伯克利和明尼苏达函数在内的各种函数家族的性能,有和没有分散校正.

主要成果:

  • 当B97M-V功能与D3BJ分散校正相结合时,它成为了性能最高的DFA.
  • 伯克利函数的8个变体和明尼苏达2011函数的2个变体 (带有分散校正) 是十个表现最好的DFA之一.
  • 对其他伯克利函数的分散元件的修改导致精度下降.

结论:

  • 建议使用B97M-V功能与D3BJ分散校正作为最好的DFA来准确计算结能.
  • 该研究强调了分散校正和特定功能设计对于可靠的DFT计算键的重要性.
  • 这些发现为研究人员选择DFT方法来研究复杂系统中的键提供了必要的指导.