铁五碳,Fe (CO) 5的结构和光谱
A Dominic Fortes1, Stewart F Parker1
1ISIS Neutron and Muon Facility, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Chilton, Oxfordshire OX11 0QX, U.K.
铁五碳 (Fe ((CO) 5) 在105K的固态状态下表现出一种新的相变.这种由分子间力量驱动的过渡改变了晶体结构和振动特性.
科学领域:
- 固态化学
- 材料科学
- 光谱学
背景情况:
- 铁五碳 (Fe(CO5) 是一种具有成熟晶体结构的标志性有机金属化合物.
- 之前的研究已经描述了它的结构和振动谱, 但需要更深入地了解它的固态行为.
研究的目的:
- 通过中子散射重新研究铁五碳的固态结构和振动光谱.
- 识别和描述任何相位过渡及其潜在机制.
主要方法:
- 中子散射方法,包括中子衍射和中子振动光谱.
- 高精度的粉末衍射数据分析.
- 密度函数理论 (DFT) 的计算.
主要成果:
- 在105K时,发现了从C2/c结构到P1̅结构的位性铁弹性相变.
- 这种转变归因于分子间接触变得比范德瓦尔斯半径短,导致静电排斥和晶体对称性破裂.
- 中子振动光谱使得在700厘米-1以下的所有基本模式的观测成为可能,导致了几种模式的重新分配.
- DFT计算显示与实验频谱的一致性很差.
结论:
- 由于特定的分子间相互作用,Fe (CO) 5在105K处经历了以前未知的相变.
- 中子振动光谱是研究固体中低频模式的强大工具,不受选择规则的阻碍.
- 这项研究强调了当前DFT方法在准确描述Fe (CO) 5的振动光谱方面的局限性.
更多相关视频
09:18Simple Methods for the Preparation of Non-noble Metal Bulk-electrodes for Electrocatalytic Applications
Published on: June 21, 2017
08:40Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
相关概念视频
Colors and Magnetism
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
Valence Bond Theory
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Lewis Structures of Molecular Compounds and Polyatomic Ions
Spectroscopy of Carboxylic Acid Derivatives
Aromatic Hydrocarbon Cations: Structural Overview
Removing one hydrogen from the intervening CH2 group...
