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oai:figshare.com:article/34045561 2026-10-01T12:04:35Z category_4 category_146 category_915 category_7 category_21 category_272 category_873 portal_63 item_type_6 month_year_10_2026

Quantifying C₂H₂/CO₂ Gas Sorption in s‑Block Metal–Organic Frameworks via FTIR Spectroscopy and Periodic DFT Calculations Jake Gilchrist (25156426) Nicholas Page (25156429) Lauren K. Macreadie (6391664) Lyall Hanton (25156432) Courtney Ennis (5505344) Biochemistry Space Science Physical Sciences not elsewhere classified Medicine Biotechnology Environmental Sciences not elsewhere classified Chemical Sciences not elsewhere classified three recently reported readily deployable tool organic ligand combinations electronic environments within mof samples exposed derive thermochemical data simulate vibrational spectra periodic dft calculations accurate computational models 2 </ sub data obtained vibrational spectroscopy mof materials variable pressure universal outcome theoretical approaches temperature conditions task due sorption properties sorption affinity selectivity could scale applications research confirms pore cavities passive screening novel application less conclusive laboratory analysis high vacuum gas sorption efficient method determining relationships denoted cancpp applications aimed advantageous properties The storage and separation of atmospheric and fuel gases are important chemical processes garnering attention due to their applications aimed at reducing the release of greenhouse gases into the environment. Porous materials are viewed as an effective and energy-efficient method to perform this task due to a variety of advantageous properties they possess. Three recently reported s-block metal–organic frameworks (MOFs) were investigated using quantum chemical calculations and vibrational spectroscopy for their ability to bind (and separate) CO₂ and C₂H₂ gases under variable pressure and temperature conditions. These materials, denoted CaNCPP, NaNCP, and LiTDC, comprise a variety of metal and organic ligand combinations that exhibit a range of physical, chemical, and electronic environments within their pore cavities. Here, periodic density functional theory calculations were employed to simulate vibrational spectra, optimize guest binding positions, and derive thermochemical data. These models were then used to interpret FTIR spectra obtained from MOF samples exposed to both high vacuum and elevated guest pressures within a specialized optical transmission cell. Gas sorption efficiency calculations based on integration of guest molecule infrared bandsof novel application to porous materialsrevealed that all three MOF materials preferentially adsorbed C₂H₂ over CO₂ and that this selectivity could be quantified using IR techniques. However, data obtained by other theoretical approaches, such as calculations of the binding energy and vibrational peak shifts due to host–guest interactions, were less conclusive in determining relationships between MOF materials and their sorption properties, with the exception that LiTDC displayed no sorption affinity to CO₂ being a universal outcome. This research confirms that vibrational spectroscopy, when combined with accurate computational models of specific host–guest interactions, has the potential to be refined into a readily deployable tool for passive screening of gas sorption within MOF materials, whether for laboratory analysis or for incorporation into industrial-scale applications. 2026-10-01T00:00:00Z Text Journal contribution 10.1021/acs.jpcc.6c04011.s001 https://figshare.com/articles/journal_contribution/Quantifying_C_sub_2_sub_H_sub_2_sub_CO_sub_2_sub_Gas_Sorption_in_s_Block_Metal_Organic_Frameworks_via_FTIR_Spectroscopy_and_Periodic_DFT_Calculations/34045561 CC BY-NC 4.0