Quantitative approaches to understanding conformational flexibility in crystalline sponges.
- 1School of Chemistry and Chemical Engineering, University of Southampton Southampton UK [email protected].
- 2School of Natural and Environmental Sciences, Newcastle University Newcastle upon Tyne UK.
Abstract
The crystalline sponge (CS) method has expanded the capabilities of single crystal X-ray diffraction (SCXRD) chemical structure determination and analysis to liquid or oily compounds. Guest molecules encapsulated within the porous metal-organic framework (MOF) have variable intermolecular interaction strengths, both with the pore and other guest molecules, and often exhibit multiple molecular conformations. Quantification and understanding of these features has previously proved challenging and thus limited the insights available from structural models. Through combination of the CS method, conventional SCXRD, Nuclear Magnetic Resonance spectroscopy, single-molecule and periodic DFT, and energy calculations based on electron density, we determine intra- and intermolecular energy changes across a spectrum of physical environments. We explore the MOF pore environment experienced by a systematic family of small organic molecules and showcase the tools available for quantification of these complex systems.
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BibTeX
@article{carroll2026quantitative,
title = {{Quantitative approaches to understanding conformational flexibility in crystalline sponges.}},
author = {Robert C Carroll and Eleanor M Soper and James E Pearce and Roohollah Hafizi and Alexandra Longcake and Adam P Cotterill and Neil J Wells and Michael J Hall and Michael R Probert and David C Harrowven and Graeme M Day and Simon J Coles},
journal = {CrystEngComm},
year = {2026},
month = oct,
doi = {10.1039/d6ce00383d},
url = {https://europepmc.org/article/MED/42899045},
note = {CC BY},
}
RIS
TY - JOUR
TI - Quantitative approaches to understanding conformational flexibility in crystalline sponges.
AU - Robert C Carroll
AU - Eleanor M Soper
AU - James E Pearce
AU - Roohollah Hafizi
AU - Alexandra Longcake
AU - Adam P Cotterill
AU - Neil J Wells
AU - Michael J Hall
AU - Michael R Probert
AU - David C Harrowven
AU - Graeme M Day
AU - Simon J Coles
PY - 2026
DA - 2026/10/19
JO - CrystEngComm
DO - 10.1039/d6ce00383d
UR - https://europepmc.org/article/MED/42899045
AB - The crystalline sponge (CS) method has expanded the capabilities of single crystal X-ray diffraction (SCXRD) chemical structure determination and analysis to liquid or oily compounds. Guest molecules encapsulated within the porous metal-organic framework (MOF) have variable intermolecular interaction strengths, both with the pore and other guest molecules, and often exhibit multiple molecular conformations. Quantification and understanding of these features has previously proved challenging and thus limited the insights available from structural models. Through combination of the CS method, conventional SCXRD, Nuclear Magnetic Resonance spectroscopy, single-molecule and periodic DFT, and energy calculations based on electron density, we determine intra- and intermolecular energy changes across a spectrum of physical environments. We explore the MOF pore environment experienced by a systematic family of small organic molecules and showcase the tools available for quantification of these complex systems.
SN - 1466-8033
ER -