Enumeration of chiral isomers of substituted fullerene cages (CZO-C~O) is considered using the generalized character cycle index (GCCI) of the alternating representation of the point group of the parent cage. It is shown that there are no chiral isomers for the monosubstituted CZO, c24, C28, C30, c36, and CW fullerene cages but there are chiral isomers for other monosubstituted cages. All cages...

Sc3CH@C80 is synthesized and characterized by (1)H, (13)C, and (45)Sc NMR. A large negative chemical shift of the proton, -11.73 ppm in the Ih and -8.79 ppm in the D5h C80 cage isomers, is found. (13)C satellites in the (1)H NMR spectrum enabled indirect determination of the (13)C chemical shift for the central carbon at 173 ± 1 ppm. Intensity of the satellites allowed determination of the (13)...

The paramagnetic NMR study of HoM2N@C80-Ih and Ho2MN@C80-Ih nitride cluster fullerenes (M = Sc, Lu, Y) reveals strong dependence of Ho-induced paramagnetic shifts (δ(para)) in (13)C NMR spectra on the size of the diamagnetic metal in the cluster. In particular, the δ(para) value in HoY2N@C80 is almost doubled in comparison to that in HoSc2N@C80. X-ray magnetic circular dichroism studies show th...

Chemical stabilities of six low-energy isomers of C24 derived from global-minimum search are investigated. The six isomers include one classical fullerene (isomer 1) whose cage is composed of only five- and six-membered rings (56-MRs), three nonclassical fullerene structures whose cages contain at least one four-membered ring (4-MR), one plate, and one monocyclic ring. Chemical and electronic p...

To activate oxidative and/or reductive electron transfer reactions, N-pyridyl-substituted Sc3N@I(h)-C80 (4) and C60 (3) fulleropyrrolidines have been prepared and axially coordinated to electron-rich (1) or electron-deficient (2) Zn(II)phthalocyanines (Zn(II)Pcs) through zinc-pyridyl, metal-ligand coordination affording a full-fledged family of electron donor-acceptor ensembles. An arsenal of p...

The independence number of the graph of a fullerene, the size of the largest set of vertices such that no two are adjacent (corresponding to the largest set of atoms of the molecule, no pair of which are bonded), appears to be a useful selector in identifying stable fullerene isomers. The experimentally characterized isomers with 60, 70 and 76 atoms uniquely minimize this number among the class...

Anticommutator Green’s functions and energy spectra of fullerene C80, endohedral fullerenes Lu3N@С80 Y3N@С80 with the Ih symmetry groups have been obtained in an analytical form within Hubbard model static fluctuation approximation. The states classified using methods group theory, allowed transitions molecules Y3N@С80have determined. On basis these spectra, interpretation experimentally observ...

Radical reaction of [60]fullerene with phosphonate esters mediated by manganese(III) acetate in chlorobenzene afforded singly-bonded fullerene dimers, of which the individual meso and racemic isomers could be unexpectedly separated out for the first time.