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A Technical Guide for Performing Spectroscopic Measurements on Metal-Organic Frameworks
Published on: April 28, 2023
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Optical absorption properties of metal-organic frameworks: solid state versus molecular perspective
Maria Fumanal1, Clémence Corminboeuf1, Berend Smit2
1Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, EPFL, CH-1015 Lausanne, Switzerland. maria.fumanal@epfl.ch.
Physical Chemistry Chemical Physics : PCCP
|August 26, 2020
Summary
This study compares solid-state and molecular computational methods for analyzing excited states in transition metal complexes (TMCs) and metal-organic frameworks (MOFs). Both approaches capture key electronic features, aiding in understanding optical absorption properties.
Area of Science:
- Computational chemistry
- Materials science
- Solid-state physics
Background:
- Transition Metal Complexes (TMCs) and metal-organic frameworks (MOFs) exhibit diverse electronic excited states (e.g., IL, MC, MLCT, LMCT).
- Accurately describing these excited states in MOFs computationally is challenging due to their electronic and structural complexity.
Purpose of the Study:
- To evaluate and compare the effectiveness of solid-state and molecular computational approaches for predicting optical absorption properties of Ti(iv)-based MOFs.
- To investigate the impact of metal ion substitution (Zn(ii), Cd(ii), Fe(ii), Ru(ii), Zr(iv)) on the electronic configurations (d10, d6, d0) and excited state characteristics within MOFs.
Main Methods:
- Application of both solid-state (periodic boundary conditions, crystal orbitals) and molecular (cluster approximation) computational methods.
- In silico metal substitution in experimentally reported Ti(iv) mononuclear MOFs.
Main Results:
- Both computational approaches successfully captured the primary electronic features responsible for optical absorption in the studied MOFs.
- The study provides insights into the advantages and limitations of each method for analyzing excited states in these materials.
Conclusions:
- The findings support the use of both solid-state and molecular perspectives for understanding excited-state properties in MOFs.
- This comparative analysis aids in selecting appropriate computational strategies for designing and characterizing novel MOFs with desired optical properties.
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