Quantitative Structural Relationship Study of Cis‐Unsaturated Thiocrown Ethers and Their Supramolecular [X‐UT‐Y][C60] and [X‐UT‐Y][La@C82] Complexes

Abstract

Unsaturated thiocrown ethers with cis‐geometry are a group of crown ethers that, in light of their conformational restriction compared to a corresponding saturated system, and the size their cavities, 1–8 demonstrate interesting properties for physicochemical studies. Endohedral metalofullerenes were first introduced as a new spherical fullerene group with unique properties. One of these molecules is the La@C 82 complex (10). The supramolecular complexes of 1–8 with C60 and La@C 82 have been shown to possess a host‐guest interaction for electron transfer processes, and these behaviors have previously been reported. Topological indices are digital values combined with chemical constitution purported to correlate chemical structures with various chemical and physical properties. They have been successfully used to construct effective and useful mathematical methods for finding good relationships between structural data and the properties in these materials. To establish a good structural relationship between the structures of molecules 1–10 was utilized an index that is introduced by “μ cs ”. This index is the ratio of summation of the number of carbon atoms (n c ) and the number of sulfur atoms (n s ) with the product of these two scales for 1–8. In this study, the relationship between this index and maximum wavelength (λmax), cavity size, and oxidation potential ( ox E 1) of 1–8, as well as the free energy of electron transfer (ΔG et ) between 1–8 and 10 as [X‐UT‐Y][La@C 82] complex, are presented.