author = {Zaworotko, Michael and Shivanna, Mohana and Otake, Ken-Ichi and Song, Bai-Qiao and van Wyk, Lisa M. and Yang, Qing-Yuan and Kumar, Naveen and Feldmann, Wesley K. and Tony, Pham and Suepaul, Shanelle and Space, Brian and Barbour, Leonard J. and Kitagawa, Susumu},
title={Benchmark acetylene binding affinity and separation through induced fit in a flexible hybrid ultramicroporous material},
journal={Angewandte Chemie International Edition},
volume = {n/a},
number = {n/a},
pages = {10},
keywords = {},
doi = {https://doi.org/10.1002/anie.202106263}
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202106263?casa_token=IAM_TQ56LoIAAAAA:GBZKkI11OmbI5Gf83EqJNU72S_QokIGsoxQBITcMZBt1yXTrNY60mUo4wl_hQV4C5Klk7OgREET9h5mB}
eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/ange.202106263}
abstract = {Structural changes at the active site of an enzyme induced by binding to a substrate molecule can result in enhanced activity in biological systems. Herein, we report that the new hybrid ultramicroporous material sql-SIFSIX-bpe-Zn exhibits an induced fit binding mechanism when exposed to acetylene, C2H2. The resulting phase change affords exceptionally strong C2H2 binding that in turn enables highly selective C2H2 /C2H4 and C2H2/CO2 separation demonstrated by dynamic breakthrough experiments. sql-SIFSIX-bpe-Zn was observed to exhibit at least four phases: as-synthesised (α); activated (β); and C2H2 induced phases (β' and γ). sql-SIFSIX-bpe-Zn-β exhibited strong affinity for C2H2 at ambient conditions as demonstrated by benchmark isosteric heat of adsorption ( Q st ) of 67.5 kJ/mol validated through in-situ pressure gradient differential scanning calorimetry (PG-DSC). Further, in-situ characterisation and DFT calculations provided insight into the mechanism of the C2H2 induced fit transformation, binding positions and the nature of host-guest and guest-guest interactions.}