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Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage

DOI: 10.1039/C8FD00031J DOI Help

Authors: David P. Mcmahon (University of Southampton) , Andrew Stephenson (University of Liverpool) , Samantha Y. Chong (University of Liverpool) , Marc A. Little (University of Liverpool) , James T. A. Jones (University of Liverpool; Defence Science and Technology Laboratory (Dstl)) , Andrew I. Cooper (University of Liverpool) , Graeme M. Day (University of Southampton)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Faraday Discussions

State: Published (Approved)
Published: April 2018
Diamond Proposal Number(s): 15777 , 12336

Open Access Open Access

Abstract: Crystal structure prediction methods can enable the in silico design of functional molecular crystals, but solvent effects can have a major influence on relative lattice energies, sometimes thwarting predictions. This is particularly true for porous solids, where solvent included in the pores can have an important energetic contribution. We present a Monte Carlo solvent insertion procedure for predicting the solvent filling of porous structures from crystal structure prediction landscapes, tested using a highly solvatomorphic porous organic cage molecule, CC1. Using this method, we can understand why the predicted global energy minimum structure for CC1 is never observed from solvent crystallisation. We also explain the formation of three different solvatomorphs of CC1 from three structurally-similar chlorinated solvents. Calculated solvent stabilisation energies are found to correlate with experimental results from thermogravimetric analysis, suggesting a future computational framework for a priori materials design that factors in solvation effects.

Subject Areas: Chemistry, Materials

Instruments: I11-High Resolution Powder Diffraction , I19-Small Molecule Single Crystal Diffraction