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相关概念视频

Valence Bond Theory02:45

Valence Bond Theory

49.3K
Overview of Valence Bond Theory
49.3K
Valence Bond Theory02:42

Valence Bond Theory

11.1K
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...
11.1K
Alkyl Halides02:45

Alkyl Halides

19.5K
Structural Properties
Alkyl halides are halogen-substituted alkanes wherein one or more hydrogen atoms of an alkane is replaced by a halogen atom such as fluorine, chlorine, bromine, or iodine. The carbon atom in an alkyl halide is bonded to the halogen atom, which is sp3-hybridized and exhibits a tetrahedral shape.
Unlike alkyl halides, compounds in which a halogen atom is bonded to an sp2 -hybridized carbon atom of a carbon-carbon double bond (C=C) are called vinyl halides. Whereas aryl...
19.5K
Intermolecular Forces03:13

Intermolecular Forces

68.9K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
68.9K
Halogens03:01

Halogens

23.3K
Group 17 elements, known as halogens, are nonmetals. At room temperature, fluorine and chlorine are gases, bromine is a liquid, and iodine a solid. Astatine is a highly unstable radioactive element, so currently, most of its properties are unknown due to its short half-life. Tennessine is a synthetic element also predicted to be in this group. 
23.3K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

65.3K
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...
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相关实验视频

Updated: Jan 12, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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流动素键与层间堆叠 - - 理论与实验相遇

Cai Yue Gao1, Annika Schmidt2, Ruimin Wang1

  • 1Institute of Molecular Science, Shanxi University, Taiyuan, 030006, China.

Chemistry (Weinheim an der Bergstrasse, Germany)
|November 7, 2025
PubMed
概括

这项研究表明,在130 K的共晶体中,二叉素键 (XB) 从对称状态转变为不对称状态.这种由和微小的能量差异驱动的动态行为使分子和晶体特性协调起来.

关键词:
晶体到晶体的过渡过程实验电子密度的电子密度素键是一种素键.修订的范德瓦尔斯密度函数理论.

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科学领域:

  • 固态化学 固态化学
  • 超分子化学 超分子化学
  • 晶体学 晶体学是指结晶学.

背景情况:

  • 键 (XB) 是指向相互作用,在晶体工程中至关重要.
  • 分裂的XB在固体中很罕见,在分子层面上能量不利.

研究的目的:

  • 为了研究一个共晶体中对称的双叉XB的动态行为.
  • 为了使实验观测与有关XB行为和晶体过渡的理论计算相协调.

主要方法:

  • 在不同温度下进行高分辨率的X射线衍射实验.
  • 使用修订的范德瓦尔斯密度函数理论进行理论计算.
  • 分析电子密度和相互作用类型.

主要成果:

  • 在130K时观察到1,4-二二多和1,4-二丁共晶的可逆的晶体到晶体过渡.
  • 过渡将对称的双叉XB转移到不对称的,更为线性排列.
  • 在高温阶段,XB是流动性和的,在低温阶段变得不对称,Gibbs自由能量是有利的.
  • 计算和实验表明相互作用强度较弱,分子堆叠是主要的接触.

结论:

  • 双叉XB的动态行为可以使它们在晶体中的存在与它们的分子能量相协调.
  • 在稳定高温对称相位方面发挥着重要作用.
  • 观察到的转变是由微妙的能量差异驱动的,突出显示了这些相互作用的流动性.