Lattice Vibrational Anisotropy in a Potentially Porous Diiron Paddle-Wheel Coordination Polymer

IF 3.2 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Crystal Growth & Design Pub Date : 2024-11-05 DOI:10.1021/acs.cgd.4c0117010.1021/acs.cgd.4c01170

Aphiwe Sicwebu, Lonwabo Ngodwana*, Giovanni R. Hearne and Banele Vatsha*,

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Abstract

A new three-dimensional potentially porous coordination polymer {[Fe₂(bdc)₄(Me₄bpz)₂]·solv}[1], where bdc = terephthalic acid and Me₄bpz = 3,3′,5,5′-tetramethyl-4,4′-bipyrazole, was successfully synthesized. Single-crystal X-ray structural elucidation confirmed that [1] comprises 2-fold interpenetrated nets with accessible pores for solvent exchange. Variable-temperature Mössbauer spectroscopy revealed a temperature dependence of relative line intensities of the quadrupole doublet spectral profile associated with the iron sites in the paddle-wheel structure. As the temperature decreased, the asymmetry in line intensities of the quadrupole doublet diminished. This is attributable to vibrational anisotropy (Goldanskii-Karyagin effect), which may be important for pore dynamics and sorption characteristics.

A new three-dimensional structure comprising diiron paddlewheel subunits and two-fold interpenetrated nets with potential porosity is reported. Probing aspects of the diiron mean square displacements in the range 300−5 K reveals lattice vibrational anisotropy, with likely implications for pore dynamics and sorption characteristics.

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潜在多孔二铁桨轮配位聚合物的晶格振动各向异性

成功合成了一种新型三维潜在多孔配位聚合物{[Fe2(bdc)4(Me4bpz)2]-solv}[1]，其中 bdc = 对苯二甲酸，Me4bpz = 3,3′,5,5′-四甲基-4,4′-联唑。单晶 X 射线结构分析证实，[1] 由 2 倍互穿网组成，具有可用于溶剂交换的孔隙。变温莫斯鲍尔光谱显示，与桨轮结构中铁位点相关的四极双线光谱剖面的相对线强度与温度有关。随着温度的降低，四极双谱线强度的不对称性减弱。这归因于振动各向异性（Goldanski-Karyagin 效应），而振动各向异性可能对孔隙动力学和吸附特性非常重要。在 300-5 K 的范围内对二铁均方根位移的探测揭示了晶格振动各向异性，这可能对孔隙动力学和吸附特性有影响。

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来源期刊

Crystal Growth & Design 化学-材料科学：综合

CiteScore

6.30

自引率

10.50%

发文量

650

审稿时长

1.9 months

期刊介绍： The aim of Crystal Growth & Design is to stimulate crossfertilization of knowledge among scientists and engineers working in the fields of crystal growth, crystal engineering, and the industrial application of crystalline materials. Crystal Growth & Design publishes theoretical and experimental studies of the physical, chemical, and biological phenomena and processes related to the design, growth, and application of crystalline materials. Synergistic approaches originating from different disciplines and technologies and integrating the fields of crystal growth, crystal engineering, intermolecular interactions, and industrial application are encouraged.

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