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Nature of C60 and C70 fullerene encapsulation in a porphyrin- and metalloporphyrin-based cage: Insights from dispersion-corrected density functional theory calculations
(John Wiley and Sons, 2020)
The search for efficient synthetic hosts able to encapsulate fullerenes has attracted attention with regard to the purification and formation of ordered supramolecular architectures. This study of a porphyrin-based cage ...
Aromaticity Survival in Hydrofullerenes: The Case of C66H4 with Its π-Aromatic Circuits
(Wiley-VCH Verlag, 2020-10-22)
The isolated-pentagon rule (IPR) is a determining structural feature that accounts for hollow fullerene stabilization and properties related to Cn (n≥60) cages. The recent characterization of an unprecedented non-IPR ...
Formation of spherical aromatic endohedral metallic fullerenes. Evaluation of magnetic properties of m@c 28 (m = ti, zr, and hf) from dft calculations
(2017)
The small C-28 cage has been shown experimentally to encapsulate titanium, zirconium, and hafnium (M), among other elements, Here, we explore computationally its magnetic response properties accounting for both global and ...
Growth of helium shells inside spherical adsorbers
(Springer/Plenum Publishers, 2005-12)
The adsorption of helium on spherical cavities is investigated employing finite range density functional theory. It is known that for films outside spherical walls, a growth instability occurs above a critical film thickness. ...
Th@C86, Th@C82, Th@C80, and Th@C76: role of thorium encapsulation in determining spherical aromatic and bonding properties on medium-sized endohedral metallofullerenes
(NLM (Medline), 2020-10-28)
Thorium encapsulated metallofullerenes (Th-EMFs) with external C76, C80, C82, and C86 cages have been synthesized, with the 13C-NMR spectrum recorded for Th@C82. Here, we explore computationally the chemical bonding, NMR ...
Magnetic response properties of gaudiene - a cavernous and aromatic carbocage
(2016)
spherical and cavernous carbocage molecule exhibiting faces with larger ring sizes than regular fullerenes is a suitable species for investigating how molecular magnetic properties depend on the structure of the molecular ...