this paper is dedicated to propose an algorithm in order to generate the certain isomers of some well-known fullerene bases. furthermore, we enlist the bipartite edge frustration correlated with some of symmetrically distinct innite families of fullerenes generated by the oered process.

Unveiling the impact of different structural isomers carborane-containing non-fullerene acceptors on optoelectronic properties and organic photovoltaic performance.

The relative stabilities of the nine possible isomers for C80O based on C80(D5d) were investigated via density function theory (DFT) at B3LYP/6-31G(d) level. The most stable geometry of C80O is predicted to be 23,24-C80O, where an annulene-like structure is formed. The stretching vibration frequencies of the C=C bonds in the IR spectrum of C80O compared with those of the C=C bonds in the IR spe...

Endohedral actinide fullerenes are rare and a little is known about their molecular properties. Here we characterize the U2@C80 system, which was recently detected experimentally by means of mass spectrometry (Akiyama et al., JACS, 2001, 123, 181). Theoretical calculations predict a stable endohedral system, (7)U2@C80, derived from the C80:7 IPR fullerene cage, with six unpaired electrons. Bond...

The reaction between an N-heterocyclic carbene (NHC), namely 1,3-bis(diisopropylphenyl)-imidazol-2ylene (1), and Sc3N@Ih-C80 successfully affords a Lewis acid–base pair (2a). Single crystal X-ray crystallographic results unambiguously reveal the unexpected structure of 2a where the abnormal carbene center of the NHC is connected to a triple-hexagon-junction (THJ) carbon atom of Sc3N@IhC80 via a...

The chemical functionalization of fullerene single molecule magnet Tb2@C80(CH2Ph) enables the facile preparation robust monolayers on graphene and highly oriented pyrolytic graphite from solution without impairing their magnetic properties. Monolayers endohedral functionalized with pyrene exhibit bistability up to a temperature 28 K. use terminated linker molecules opens way devise integration ...

We investigate the ionization of icosahedral fullerenes (C20, C60, C80, and C180) in an intense laser pulse using the S-matrix theory. The results obtained are in excellent agreement with the recent observations of unexpectedly high saturation intensities of the Buckminster fullerene and its multiply charged ions. Our analysis strongly suggests that the related phenomenon of suppressed ionizati...

This paper is dedicated to propose an algorithm in order to generate the certain isomers of some well-known fullerene bases. Furthermore, we enlist the bipartite edge frustration correlated with some of symmetrically distinct innite families of fullerenes generated by the oered process.