Mapping the correlations between bandgap, HOMO, and LUMO trends for meta substituted Zn-MOFs,Journal of Computational Chemistry

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Mapping the correlations between bandgap, HOMO, and LUMO trends for meta substituted Zn-MOFs
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2024-05-17 , DOI: 10.1002/jcc.27432
Kyle I Williamson ₁ , Daniel J C Herr ₁ , Yirong Mo ₁

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Bandgap is a key property that determines electrical and optical properties in materials. Modulating the bandgap thus is critical in developing novel materials particularly semiconductors with improved features. This study examines the bandgap, highest occupied molecular orbital (HOMO), and lowest unoccupied molecular orbital (LUMO) energy level trends in a metal organic framework, metal–organic framework 5 (MOF-5), as a function of Hammett substituent effect (with the constant σ_m in the meta-position of the benzene ring) and solvent dielectric effect (with the constant ε). Specifically, experimental design and response surface methodologies helped to assess the significance of trends and correlations between these molecular properties with σ_m and ε. While the HOMO and LUMO decrease with increasing σ_m, the LUMO exhibits greater sensitivity to the substituent's electron withdrawing capability. The relative difference in these trends helps to explain why the bandgap tends to decrease with increasing σ_m.

中文翻译：

绘制间位取代 Zn-MOF 的带隙、HOMO 和 LUMO 趋势之间的相关性

带隙是决定材料电学和光学性质的关键属性。因此，调制带隙对于开发新型材料尤其是具有改进特性的半导体至关重要。本研究考察了金属有机骨架、金属有机骨架 5 (MOF-5) 中的带隙、最高占据分子轨道 (HOMO) 和最低未占据分子轨道 (LUMO) 能级趋势，作为哈米特取代基效应的函数（苯环间位的常数σ _m ）和溶剂介电效应（常数ε ）。具体来说，实验设计和响应面方法有助于评估这些分子特性与σ _m和ε之间的趋势和相关性的重要性。虽然HOMO和LUMO随着σ _{m 的}增加而减小，但LUMO对取代基的吸电子能力表现出更大的敏感性。这些趋势的相对差异有助于解释为什么带隙会随着σ _{m 的}增加而减小。

更新日期：2024-05-17

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