DOI: 10.17877/resolv-2025-mi7nyfhr
title: Experimental Data for: Tuning the free energy of host–guest encapsulation by cosolvent

description: The data provided here correspond to the analysed THz spectra presented in the publication “Tuning the free energy of host–guest encapsulation by cosolvent”. This study experimentally and theoretically investigated the encapsulation of tetraethylammonium chloride in the supramolecular cages [Ga&lt;sub&gt;4&lt;/sub&gt;L&lt;sub&gt;6&lt;/sub&gt;]&lt;sup&gt;12−&lt;/sup&gt; and [In&lt;sub&gt;4&lt;/sub&gt;L&lt;sub&gt;6&lt;/sub&gt;]&lt;sup&gt;12−&lt;/sup&gt; in mixed DMSO/water solvents, demonstrating that even moderate variations in solvent composition can significantly affect entropy and guest binding. 

The THz spectral data capture how the local solvent structure within hydrophobic nanocages influences host–guest interactions. The study shows that the addition of small amounts of dimethyl sulfoxide (DMSO, around 10%) leads to the preferential residence of a single DMSO molecule inside the cage cavity. This effect markedly alters the entropic contribution (ΔS) of the encapsulation process, which can be attributed to the effective reduction of the accessible cavity volume.

Overall, the dataset provides key insights into solvent-dependent modulation of supramolecular binding and illustrates the sensitivity of host–guest encapsulation to local changes in solvent composition. The THz spectra support research applications in supramolecular chemistry, catalysis and chemical separation processes.
description: The experimental data are provided as individual spectra in TXT formats. The wavenumbers (cm⁻¹) are always listed in the left-hand column and show the full range used while measuring. The right-hand column contains the following:

For sample solutions and the aqueous 10% DMSO solution:

(1) the difference absorption coefficient (Δα, cm⁻¹);
(2) the double difference absorption coefficient (ΔΔα, cm⁻¹).

For bulk water, scaled water, pure DMSO and aq. 10% DMSO solution:
(3) the absorption coefficient (α, cm⁻¹).

The specific data included in the right-hand column depends on the analysis step, as described in the publication and supplementary information. Additional adjustments to the display style, labelling and colours of the spectra were made using the CorelDRAW 2018 vector graphics program. All spectra were exported as EPS files, imported as curves into CorelDRAW 2018 and then post-processed as described above. The corresponding CorelDRAW file is also included.

GENERAL ABBREVATIONS for TXT files:

Ga: Gallium host
In: Indium host
WG: with guest
A /[Alpha]: absorption coefficient (α, cm⁻¹)
DA/[Delta Alpha]: difference in absorption coefficient (Δα, cm⁻¹)
DDA/[Delta Delta Alpha]: double difference in absorption coeffcient (ΔΔα, cm⁻¹)
WD: DMSO:Water (1:9), V/V [ml], also called "10% DMSO" in 
 main paper
W: water
Eff or EffAbs: "Effective Absorption", marking spectra that were corrected 
 for any concentration dependent changes in the apparent 
 molar volume of the solute.
MP: main paper
SI: supplementary information

Example: 

DAEffGainDWFig2MP 
=&gt; effective difference in absorption coefficient of Gallium host in DMSO:Water (1:9), 
 Fig.2 in main paper 

alphaGalliumWithGuestFigS18 
=&gt; absorption coefficient of Gallium host with guest, FigS18 in SI
description: CorelDRAW, 2018