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Updated: Dec 28, 2025
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Accessing Valuable Ligand Supports for Transition Metals: A Modified, Intermediate Scale Preparation of 1,2,3,4,5-Pentamethylcyclopentadiene
Published on: March 20, 2017
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Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study
Padmaja D Wakchaure1,2, Bishwajit Ganguly1,2
1Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt and Marine Chemicals Research Institute, Bhavnagar, Gujarat, India.
Journal of Computational Chemistry
|February 18, 2020
Summary
Lithium-decorated cyclopropane systems effectively store hydrogen, carbon dioxide, and carbon monoxide. These materials are recyclable and suitable for flue gas separation and storage applications.
Area of Science:
- Computational Chemistry
- Materials Science
- Physical Chemistry
Background:
- Developing advanced materials for gas storage and separation is crucial for energy and environmental applications.
- Cyclopropane ring systems offer a unique structural motif for potential gas interactions.
Purpose of the Study:
- To investigate the gas adsorption and storage capabilities of lithium-decorated cyclopropane ring systems.
- To evaluate the potential of these systems for hydrogen storage and flue gas (CO2, CO) separation.
Main Methods:
- Quantum chemical calculations using density functional theory (DFT) with M06-2X functional and various basis sets.
- Validation of DFT results using complete basis set (CBS-QB3) and coupled cluster (CCSD-aug-cc-pVTZ) methods.
- Analysis of interaction nature using Atoms in Molecules (AIM) theory and assessment of material robustness via chemical hardness and electrophilicity.
Main Results:
- Lithium-decorated cyclopropane systems demonstrate significant adsorption capacity for hydrogen (H2), carbon dioxide (CO2), and carbon monoxide (CO).
- Hydrogen adsorption is feasible at 273.15 K with recyclable properties indicated by desorption energies.
- CO2 exhibits stronger binding than CO, suggesting potential for selective flue gas separation.
Conclusions:
- Lithium-decorated cyclopropane systems are promising candidates for efficient hydrogen storage.
- These materials show potential for separating CO2 from CO in flue gas streams.
- The calculated rigidity of the gas-adsorbed complexes indicates their robustness as storage materials.
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