Theoretical and Quantitative Structural Relationship Studies of Electrochemical Properties of the Nanostructures ofCis-Unsaturated Thiocrown Ethers and Their Supramolecular Complexes [X-UT-Y][M@C₈₂] (M˭Ce, Gd)

Abstract

The endohedral lanthanidofullerenes, an important type of organolanthanides, are stabilized by the delocalization of the negative charges on the cages of fullerenes. Since the discovery of these classes of carbon compounds and their unusual structures and properties of these molecules, many potential applications have been suggested. Unsaturated thiocrown ethers with cis-geometry are a group of crown ethers that, in light of the size of their cavities and their conformational restriction compared to a corresponding saturated system (1-9), demonstrate interesting properties for physicochemical studies. Endohedral lanthanidofullerenes M@C x (x = 82 and M = Ce, Gd) were introduced as a new class of the spherical fullerene group with unique properties. Formation of endohedral metallofullerenes is thought to involve the transfer of electrons from the encapsulated metal atom(s) to the surrounding fullerene cage. Two of these molecules are the Ce@C 82 (10) and Gd@C 82 (11). The supramolecular complexes of 1-9 with Ce@C 82 (10) and Gd@C 82 (11) have been shown to possess a host-guest interaction for electron transfer processes, and these behaviors have previously been reported. Topological indices have been successfully used to construct effective and useful mathematical methods for finding good relationships between structural data and the various chemical and physical properties. To establish a good structural relationship between the structures of 1-9 and M@C x that were introduced here, an index that is represented as µ cs was utilized. This index is the ratio of summation of the number of carbon atoms (n c ) and the number of sulfur atoms (n s ) to the product of these two numbers for 1-9. In this study, the relationship between this index and oxidation potential ( ox E 1 ) of 1-9, as well as the free energy of electron transfer ( G et , by the Rehm-Weller equation) between 1-9 and 10 and 11 as [X-UT-Y][Ce@C 82 ] (12) and [X-UT-Y][Gd@C 82 ] (13) complexes, is presented.

Theoretical and Quantitative Structural Relationships of the Electron Transfer and Electrochemical Properties ofCis-Unsaturated Thiocrown Ethers and Supramolecular Complexes [X-UT-Y]@[La2@C72(Adamantylidene Mono-Adducts)n] (n=0,1)

“…Among the successful TIs in these applications, it is worth noting the molecular connectivity indices (70,71), including the Randic index (79). In 1993 and 1997, the Wiener and Harary indices were applied to studies of fullerenes (85)(86)(87). The use of effective mathematical methods in making strong correlations between chemical properties and the indices have been reported (80)(81)(82)(83)(84)(85)(86)(87), which is an important area of development.…”

“…In 1993 and 1997, the Wiener and Harary indices were applied to studies of fullerenes (85)(86)(87). The use of effective mathematical methods in making strong correlations between chemical properties and the indices have been reported (80)(81)(82)(83)(84)(85)(86)(87), which is an important area of development. The ratio of the sum of the number of carbon atoms (n c ) to the number of sulfur atoms (n s ) to the product of these two numbers (m cs ) was a useful numerical and structural value in the studies reported here on the unsaturated thiocrown ethers 1-9.…”

Structural relationships and theoretical study of the free energies of electron transfer, electrochemical properties, and electron transfer kinetic of cephalosporin antibiotics derivatives with fullerenes in nanostructure of [R]·C n (R = cefadroxil, cefepime, cephalexin, cefotaxime, cefoperazone and ceftriaxone) supramolecular complexes

“…Effective mathematical methods must be employed to make good correlations between several properties of chemicals. Several applications of the indices have been reported [42][43][44][45][46][47][48][49][50][51][52][53]. The number of carbon atoms in the various fullerene structures was determined with these applications.…”

“…A lot of studies in different areas have used topological indices [42][43][44][45][46][47][48][49][50]. Any extrapolation of results from one compound to other compounds must take into account considerations based on a QSAR study, which depends on how close the chemical properties are of the compounds in question.…”

“…Graph theory has been a useful tool in assessing the quantitative structural activity relationship and quantitative structural property relationship [42][43][44][45][46][47][48][49][50][51][52][53]. A lot of studies in different areas have used topological indices [42][43][44][45][46][47][48][49][50].…”