聚烯和相关碳化合物的交叉结合:关于单分子导电的价值键理论可以学到什么?
Junjing Gu1, Wei Wu1, Thijs Stuyver2,3
1State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry and College of Chemistry and Chemical Engineering , Xiamen University , Xiamen , Fujian 361005 , China.
Journal of the American Chemical Society
|March 20, 2019
概括
价值键的计算表明,树枝烯抑制了电子移位,与增强它的金二甲不同. 这种电子结构的差异影响了分子导电性和量子干扰.
科学领域:
- 量子化学
- 有机电子产品
- 理论化学
背景情况:
- 了解电子结构对于有机化学和分子电子学至关重要.
- 与线性系统相比,交联聚烯具有独特的电子特性.
研究的目的:
- 使用价值键理论研究交联聚烯的电子结构.
- 阐明在树枝烯和二甲中控制电子移位的因素.
主要方法:
- 进行了价值债券自相一致场 (VBSCF) 的计算.
- 使用ab initio方法分析电子结构.
主要成果:
- 登德拉烯显示出显著的移位抑制,表现得像隔离的布塔迪因单元.
- 与线性聚烯相比,二甲具有增强的脱位.
- 观察到的移位模式与特定价值键结构的重量有关.
结论:
- 这项研究提供了分子拓与量子干扰之间的关系.
- 在分子导电率估计中发现了激进性规则的现象学理由.
- 结果可以用共振理论的"箭头推进"概念来概念化.
相关概念视频
Valence Bond Theory
50.0K
Overview of Valence Bond Theory
50.0K
Valence Bond Theory
11.3K
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...
11.3K
Valence Bond Theory and Hybridized Orbitals
28.9K
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...
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
28.9K
Band Theory
17.2K
When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
17.2K
Molecular Orbital Theory II
27.1K
Molecular Orbital Energy Diagrams
27.1K
VSEPR Theory and the Basic Shapes
84.3K
Overview of VSEPR Theory
84.3K


