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相关概念视频

Proton (¹H) NMR: Chemical Shift01:07

Proton (¹H) NMR: Chemical Shift

1.8K
Organic molecules primarily contain carbon and hydrogen atoms. While all the hydrogen isotopes are NMR-active, protium or hydrogen-1 is the most abundant. It has a significant energy separation between its nuclear spin states due to its large gyromagnetic ratio. As per Boltzmann's distribution, an increase in the energy separation implies a greater excess population of nuclei available for excitation, resulting in a strong NMR absorption signal.
Absorption signals of all the protium nuclei...
1.8K
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.3K
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...
1.3K
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

1.4K
In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
1.4K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

32.3K
Overview of Molecular Orbital Theory
32.3K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

10.6K
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...
10.6K
The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

24.1K
In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
24.1K

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相关实验视频

Updated: Jul 25, 2025

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

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对多个质子转移过程的概括核电子轨道多态密度功能理论.

Joseph A Dickinson1, Qi Yu1, Sharon Hammes-Schiffer1

  • 1Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States.

The journal of physical chemistry letters
|June 28, 2023
PubMed
概括

这项研究将核电子轨道多态密度功能理论 (NEO-MSDFT) 概括为处理多个质子转移. 改进的方法准确地模拟了各种化学和生物系统中的量子质子道.

科学领域:

  • 量子化学 是一个量子化学.
  • 理论化学 理论化学
  • 化学物理 化学物理

背景情况:

  • 质子转移和气道是化学和生物过程的基础.
  • 核电子轨道多态密度函数理论 (NEO-MSDFT) 框架量化了气道研究的质子.

研究的目的:

  • 为具有多个量子质子转移的系统推广NEO-MSDFT方法.
  • 为了能够准确地模拟复杂的质子道现象.

主要方法:

  • NEO-MSDFT框架的概括,以适应任意数量的量子质子.
  • 适用于模型系统,包括酸二聚体,素和质子化水链.

主要成果:

  • 一般化的NEO-MSDFT方法产生了非局部化的双球质子密度.
  • 准确预测各种分子系统的道分裂.
  • 在质子继电器系统中证明了适用性.

结论:

  • 一般化的NEO-MSDFT为模拟多个质子转移过程提供了坚实的基础.
  • 这一进步对于理解化学和生物学中的复杂量子动力学至关重要.

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Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
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Last Updated: Jul 25, 2025

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