:分子内和分子间相互作用的相互作用决定了其四基核在固态中的平面化
Christopher Sutton1, Michael S Marshall1, C David Sherrill1
1†School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States.
Journal of the American Chemical Society
|June 16, 2015
概括
像rubrene这样的分子半导体表现出不同的固态结构. 化学修饰可以调整这些结构,通过平衡分子内和分子间力量来优化电子特性.
科学领域:
- 材料科学 材料科学 材料科学
- 有机电子 有机电子
- 固态物理 固态物理
背景情况:
- 烯是一种经过充分研究的分子半导体,具有四烯核心和替代物.
- 烯衍生物中的分子包装显著影响电子特性.
- 存在两种主要的构造:平面的 π-π 叠加和扭曲的破坏叠加.
研究的目的:
- 调查控制rubrene在固态中的分子构造的因素.
- 了解分子内和分子间相互作用之间的相互作用.
- 为设计具有增强电子性能的烯衍生物提供洞察力.
主要方法:
- 用于孤立分子的最先进的电子结构计算.
- 分析了结晶学数据来研究固态包装.
- 与实验结构数据相关联的计算结果.
主要成果:
- 隔离的鲁布伦衍生物有利于由于基排斥而扭曲的形状.
- 固态中的平面形状是由分子间相互作用引起的.
- 基的功能化可以调整形状并改善电子合.
结论:
- 分子间力量可以克服对扭曲形状的内在偏好.
- 在优化半导体性能方面,烯的战略化学改造是关键.
- 了解结构-属性关系对于推进分子电子学至关重要.
相关概念视频
Radicals: Electronic Structure and Geometry
5.4K
This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
5.4K
Benzene to 1,4-Cyclohexadiene: Birch Reduction Mechanism
2.8K
Birch reduction uses solvated electrons as reducing agents. The reaction converts benzene to 1,4-cyclohexadiene. The reaction proceeds by the transfer of a single electron to the ring to form a benzene radical anion. This anion is highly basic—it abstracts a proton from the alcohol to form a cyclohexadienyl radical. Another single electron transfer gives the cyclohexadienyl anion. A proton transfer from the alcohol forms 1,4-cyclohexadiene. Since this reduction occurs via radical anion...
2.8K
Crystal Field Theory - Tetrahedral and Square Planar Complexes
49.8K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
49.8K
Structure of Benzene: Molecular Orbital Model
13.9K
According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
13.9K
Electron Paramagnetic Resonance (EPR) Spectroscopy: Organic Radicals
3.8K
Ideally, an unpaired electron shows a single peak in the EPR spectrum due to the transition between the two spin energy states. However, coupling interactions can occur between the spins of the unpaired electron and any neighboring spin-active nuclei. This hyperfine coupling results in hyperfine splitting, where the EPR signal is split into multiplets. The signals split into 2nI + 1 peaks, where n is the number of equivalent nuclei and I is the nuclear spin. These splitting patterns provide...
3.8K
Structure of Benzene: Kekulé Model
13.2K
In 1865, August Kekule suggested the structure of benzene according to the structural theory of organic chemistry based on the three assertions—formula of benzene is C6H6, all the hydrogens of benzene are equivalent, and each carbon must have four bonds due to its tetravalency.
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
13.2K


