Among the cryptophane family, cryptophane-111 and its derivatives remain less explored. Insight into the binding capabilities of this small cryptophane is of interest to researchers in sensor development and host-guest chemistry. In this study, we investigated the interactions of cryptophane-111 and its derivative with six gaseous molecules, namely CH4, SO2, NH3, NO2, CO2 and H2S. Singlepoint energy calculations at the optimised geometry of ωB97X-D/6-311G(d,p) were performed using second-order Mφller-Plesset perturbation theory (MP2) coupled with the cc-pVDZ basis set for energy refinement. The results revealed that cryptophane-111 is able to form complexes with the gaseous molecules in both chloroform and gas phases. The derivative of cryptophane-111, which was formed by replacing hydrogen atoms of the aromatic ring with methyl groups, was found to be a good candidate for reversible sensor application for CO2 and NO2 because of the moderate binding of these gases while the unfunctionalised cryptophane-111 is good candidate for sensitive detection of H2S and SO2 as its exhibits strong binding and stabilisation energy for these gases. NBO analysis reveals a change in electron distribution in the complexes. Spectroscopic analyses (IR and UV-vis) further support these findings, showing noticeable electronic and vibrational shifts upon encapsulation.

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