Characterizations of B and N heteroatoms as substitutional doping on structure, stability, and aromaticity of novel heterofullerenes evolved from the smallest fullerene cage C₂₀: a density functional theory perspective

Abstract

The structural stabilities and electronic properties of C 20 fullerene and some its incorporated boron and nitrogen derivatives are probed at B3LYP/AUG-cc-pVTZ level of theory. According to density functional theory results, the topology of inserted B or N heteroatoms in [20]-fullerene perturbs strongly the stability, energy, geometry, charge, polarity, nucleus-independent chemical shifts, aromaticity, and highest-occupied molecular orbital and lowest-unoccupied molecular orbital (

Characterization of C20 fullerene and its isolated C20‐nGen derivatives (n = 1‐5) by alternating germanium atom(s) in equatorial position: A DFT survey

“…The ideal goal of substitutional doping of fullerene cage is to improve its characteristics for special purposes while keeping its structural stability [35]. Based on Hoffmann, Schleyer, and Schaefer's statements on colloquial use in chemistry “stability” is 95% kinetic, 5% thermodynamic.…”

A systematic investigation on the structure, energy, aromaticity, and stability of substituted X5Y5C10 nanocages (X=B, Al, Ga, and Y=N, P, As)

“…Fullerenes smaller than C 60, that is C 20 , C 24 , C 26 , C 28 , C 30 , C 32 , C 36 , C 38 , C 44 , C 50, and C 58 , unavoidably possess adjacent pentagons and higher pentagon‐to‐hexagon ratio [19,20]. Consequently, their curvature is much higher than that of their large homologues, which results in a much severer steric strain on their carbon surface [3].…”

Fluoromaticity: The Molecular Orbital Contributions of Fluorine Substituents to the π-Systems of Aromatic Rings

“…Augmented basis sets allow for a more accurate treatment of long-range interactions like those seen in extensively conjugated systems. The B3LYP/AUG-cc-pVTZ model chemistry has been used extensively in recent years to model the aromaticity and its causes. − Geometries optimized with DFT were verified with frequency analysis at the same level of theory as the optimization to assure no imaginary vibrational frequencies. Orbital population analysis was also conducted at the same level of theory.…”