The Crystalline Sponge Method: A Systematic Study of the Reproducibility of Simple Aromatic Molecule Encapsulation and Guest–Host Interactions

Abstract

A systematic study detailing the uptake of a series of chemically related simple functionalised aromatic guest molecules into the pores of the crystalline sponge [{(ZnI2)3(tris(4-pyridyl)-1,3,5-triazine)2.x(solvent)}n] (1) has been performed. The reproducible positioning of the guest molecules within the unit cell has been documented through analysis of repeat encapsulation experiments. Analysis of guest-host and guest-guest interactions has shown the dominant role of ••• and CH••• interactions in the ability of the crystalline sponge to render the guest molecules regularly ordered. Further interactions specific to guest functionality, such as weak hydrogen bonds, are seen to contribute to the particular orientation of the guests, as shown in Fig. 1.

The crystalline sponge method: a solvent-based strategy to facilitate noncovalent ordered trapping of solid and liquid organic compounds

“…Three molecules of 2 were observed in the asymmetric unit where one was involved in a two-part disorder over an inversion centre (total occupancy: 50(1)%), one exhibited a two-part disorder where one disordered portion fell on an inversion centre (total occupancy: 73(1)%), and another molecule was observed at 81(1)% occupancy, where all were stabilized through host-guest intermolecular interactions. 10,22 No molecules of MTBE or residual CHCl 3 solvent were readily noticed. While the phenyl ring pairs for most guests have twist angles ranging between 2(2)°–7(5)°, one disordered guest at 63.8(9)% occupancy exhibited an unusually large twist angle of 41(1)° (its disordered component exhibited a twist angle of 7(5)° and has a lower occupancy (9.5(5)%)) (Fig.…”

Crystallography of encapsulated molecules

“…Solvent molecules are excluded for clarity. Please do not adjust margins Please do not adjust margins guidelines about the actual data collection strategies with an in-house instrument 67,[69][70][71][72][73] or synchrotron radiation.…”

Selective Separation of Aliphatic Nitriles by Employing a Two‐Dimensional Interdigitated Coordination Polymer

“…It has been established that the pore openings, channel diameter, and pore environment of the host as well as the size and shape of the guests play an important role in the absorption behavior of a compound . It is likely that the weak interactions between the host and the guest nitrile molecule plays an important role in the alignment of the absorbed molecules within the structure (Figure ) …”

“…[7] It is likely that the weak interactions between the host and the guest nitrile molecule plays an important role in the alignmento ft he absorbedm olecules within the structure (Figure2). [17] The different orientations as well as the arrangements of the guest molecules prompted us to undertake as imple computational analysis employing density functional theory (DFT) at the B3LYP/6311G level present in the Gaussian03p ackage. [18] A calculation of the ground energy calculation within the cis/ trans isomer pairs of crotononitrile reveal that the cis isomer is more stable compared with the trans isomer.T he difference in the ground state energy between the two isomers is 9.21 kcal mol À1 and as imilart rend has been observedb efore.…”