三吡唑配合物中自旋Transition Temperature的取代基效应
Substituent Effects on the Spin-Transition Temperature in Complexes with Tris(pyrazolyl) Ligands
摘要：
用穆斯堡尔谱学和磁化率测量研究了具有取代的三（吡唑基）配体的铁（II）配合物，其表现出从低温下的低自旋态到高温下的高自旋态的热驱动转变。从所观察到的光谱的摩尔高自旋分数和转变温度已被提取。除溴外，所有取代基均导致转变温度降低。密度泛函计算已经进行了比较实验观察到的转变温度的变化与那些来自理论。
英文摘要：
Iron (II) complexes with substituted tris(pyrazolyl) ligands, which exhibit a thermally driven transition from a low-spin state at low temperatures to a high-spin state at elevated temperatures, have been studied by Mössbauer spectroscopy and magnetic susceptibility measurements. From the observed spectra the molar high-spin fraction and the transition temperature have been extracted. All substituents, except for bromine, lead to a decrease of the transition temperature. Density functional calculations have been carried out to compare the experimentally observed shifts of the transition temperature with those derived from theory.
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