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

Molecular Orbital Theory II03:51

Molecular Orbital Theory II

18.9K
Molecular Orbital Energy Diagrams
18.9K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

31.6K
Overview of Molecular Orbital Theory
31.6K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

10.2K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.2K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

18.6K
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...
18.6K
2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

138
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...
138
Limitations of Friedel–Crafts Reactions01:26

Limitations of Friedel–Crafts Reactions

5.2K
Several restrictions limit the use of Friedel–Crafts reactions. First, the halogen in the alkyl halide must be attached to an sp3-hybridized carbon for the Friedel–Crafts reactions to occur. Vinyl or aryl halides do not react since the carbocations formed are unstable under the reaction conditions. Second, Friedel–Crafts alkylation is susceptible to carbocation rearrangement, and the major products obtained have a rearranged carbon skeleton. In contrast, the acylium ion is...
5.2K

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

Nonlocal Orbital-Free Kinetic Energy Functional from the Jellium-with-Gap Model for Finite Systems.

Journal of chemical theory and computation·2026
Same author

Adiabatic Connection Correlation Functionals in Metallic Solids from Hartree-Fock Gaussian Basis Set Ground State.

The journal of physical chemistry letters·2026
Same author

Frontier Orbital Engineering in Heteroatom-Doped Prototypical Organic Dyes for Dye-Sensitized Solar Cells.

The journal of physical chemistry. A·2026
Same author

Adiabatic Connection Methods Applied to Molecular Crystals.

Journal of chemical theory and computation·2026
Same author

Toward Doubly Local Double Hybrid Functionals Using Neural-Network Local Mixing Functions.

Journal of chemical theory and computation·2026
Same author

Ultrafast Correlation Energy Estimator.

The journal of physical chemistry. A·2025
Same journal

Multilevel Fragmentation and Boundary Corrections for Accurate Vibrational Spectra of Large Molecules.

Journal of chemical theory and computation·2026
Same journal

Special Topics: Developments of Theoretical and Computational Chemistry Methods in Asia.

Journal of chemical theory and computation·2026
Same journal

Predicting Excited-State Energies from Ground-State Descriptors in Thermally Fluctuating π-Conjugated Molecules.

Journal of chemical theory and computation·2026
Same journal

Many-Body Theory Predictions of Positron Binding Energies in Five-Membered Heterocycles Involving N, O, S, and NH Substituents.

Journal of chemical theory and computation·2026
Same journal

<i>opt</i>-DDAP: Optimizable Density-Derived Atomic Point Charges via Automatic Differentiation.

Journal of chemical theory and computation·2026
Same journal

A Force-Kernel Reformulation of the Extended-System Adaptive Biasing Force for Free-Energy Calculations.

Journal of chemical theory and computation·2026
查看所有相关文章

相关实验视频

Updated: May 23, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.1K

通过:函数式,轨道式和自值驱动式分析,了解二次相关性基础函数的核心局限性.

Aditi Singh1, Eduardo Fabiano2,3, Szymon Śmiga1

  • 1Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, Grudziadzka 5, Toruń 87-100, Poland.

Journal of chemical theory and computation
|March 7, 2025
PubMed
概括
此摘要是机器生成的。

本研究评估了密度函数理论 (DFT) 中的第二阶相关函数. 我们研究它们的准确性,局限性以及参考轨道如何影响性能,以指导未来的功能发展.

更多相关视频

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

8.3K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.5K

相关实验视频

Last Updated: May 23, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.1K
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

8.3K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.5K

科学领域:

  • 计算化学的计算化学
  • 量子化学 是一个量子化学.
  • 材料科学 材料科学 材料科学

背景情况:

  • 密度函数理论 (DFT) 的近似努力实现精确的交换相关函数,影响化学准确性.
  • 开发精确的函数需要谨慎的方法,以避免错误的积累.

研究的目的:

  • 研究DFT中二次相关函数的性能和局限性.
  • 评估精度,了解轨道/自身值效应,并确定二次能量表达的局限性.
  • 提出提高这些函数的准确性的策略.

主要方法:

  • 专注于三个类:ab initio (Görling-Levy),adiabatic连接模型和双混合功能模型.
  • 分析参考轨道和固有值对功能性能的影响.
  • 检查任意轨道和非正规配置的限制.

主要成果:

  • 评估了二次相关函数的性能和准确性.
  • 阐明了参考轨道选择对功能准确性的影响.
  • 确定了二次能量表达式的内在限制.

结论:

  • 提供了对第二阶段相关性函数准确性的因素的更深入的见解.
  • 结果指导未来开发更准确的DFT函数.
  • 了解局限性对于推进计算化学方法至关重要.