Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

49.0K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
49.0K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

1.2K
Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
1.2K
Valence Bond Theory02:42

Valence Bond Theory

9.7K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
9.7K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

21.7K
According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
21.7K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

1.1K
Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the...
1.1K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

33.8K
sp3d and sp3d 2 Hybridization
33.8K

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Structural Localization of Mass-Degenerate Intact tRNA<sup>PHE</sup> Species by Ion-Pair UHPLC-HRMS and CID-MS<sup>3</sup>.

Analytical chemistry·2026
Same author

ORCA Meets Python─The ORCA Python Interface OPI.

Journal of chemical theory and computation·2026
Same author

Supramolecular Host-Guest Complexation Dynamics by Cost-Efficient Electronic Structure Methods.

Chemistry (Weinheim an der Bergstrasse, Germany)·2025
Same author

A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles.

Chemical science·2025
Same author

Quantum chemical calculations for predicting the partitioning of drug molecules in the environment.

Environmental science. Processes & impacts·2025
Same author

Analytical First Derivatives of the SCF Energy for the Conductor-Like Polarizable Continuum Model With Non-Static Radii.

Journal of computational chemistry·2025
Same journal

Kinetic and Mechanistic Insights into H-Abstraction and Subsequent Isomerization and Decomposition of Monoglyme and Key Combustion Intermediates.

The journal of physical chemistry. A·2026
Same journal

First-Principles Analysis of Protonation-Induced Electronic Effects in Tetrakis(<i>p</i>-aminophenyl)porphyrin (TAPP).

The journal of physical chemistry. A·2026
Same journal

Exploring the Reactivity of the CH Radical toward Nitrous Oxide in the Context of the Interstellar Medium.

The journal of physical chemistry. A·2026
Same journal

Infrared Photodissociation Spectroscopy of Benzene-V<sup>+</sup>(CO)<sub>n</sub> "Piano Stool" Cations.

The journal of physical chemistry. A·2026
Same journal

Correction to "Solvent-Dependent Ultrafast Photochemical Dynamics of <i>N</i>-Methyl Oxindole Overcrowded Alkene Molecular Motors".

The journal of physical chemistry. A·2026
Same journal

Accelerating the Discovery of Superhalogens via Physics-Informed Graph Neural Networks.

The journal of physical chemistry. A·2026
查看所有相关文章

相关实验视频

Updated: Sep 14, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.5K

修改的相反旋转尺度的双混合功能函数.

Golokesh Santra1,2, Markus Bursch3,4, Lukas Wittmann4

  • 1Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.

The journal of physical chemistry. A
|July 24, 2025
PubMed
概括
此摘要是机器生成的。

在双杂交函数中,将缩放的相反旋转MP2 (SOS-MP2) 替换为修改的相反旋转缩放的MP2 (MOS-MP2) 提高了准确性,特别是在没有分散校正的非共价相互作用中. 经验分散校正将这种性能差距降到最低.

更多相关视频

Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
11:44

Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes

Published on: November 12, 2016

18.1K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.3K

相关实验视频

Last Updated: Sep 14, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.5K
Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
11:44

Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes

Published on: November 12, 2016

18.1K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.3K

科学领域:

  • 计算化学是一种计算化学.
  • 量子化学是一种量子化学.
  • 在电子结构理论中的方法开发.

背景情况:

  • 双混合密度函数 (DHDF) 是先进的量子化学方法.
  • 非局部相关性组件对于DHDF准确性至关重要.
  • 缩放相反旋转MP2 (SOS-MP2) 是这个组件的一个常见近似.

研究的目的:

  • 评估修改反旋转缩放MP2 (MOS-MP2) 的性能,作为DHDF中SOS-MP2的替代品.
  • 评估MOS-MP2对准确性的影响,特别是对于非共价相互作用.
  • 调查与MOS-MP2.2一起实证分散校正的作用.

主要方法:

  • 使用GMTKN55基准数据集进行全面的绩效评估.
  • 将基于MOS-MP2的DHDF与基于SOS-MP2的DHDF进行比较.
  • 分析D4分散校正对两种类型DHDF的性能的影响.

主要成果:

  • 在没有经验分散校正的情况下,MOS双杂交体比SOS-MP2的双杂交体显著提高了准确性.
  • 这种改善在非共价相互作用子集中最为明显.
  • 在应用D4分散校正时,性能差异变得可以忽略不计.

结论:

  • 在DHDF中,MOS-MP2为SOS-MP2提供了可行的替代方案,提高了某些相互作用类型的准确性.
  • 经验分散校正在实现DHDF的高精度方面发挥着至关重要的作用,无论使用的MP2近似值如何.
  • 进一步的方法开发应该考虑非局部相关性近似和分散校正之间的相互作用.