Searches for planar hexacoordinate carbon (phC) species comprised of only seven atoms
uncovered good CX3M3 prototypes, D3h CN3Be3+ and CO3Li3+. The latter is the global …

Ab initio molecular orbital theory is used to study the structures of six and eight π-electron
bare rings of group-XIV elements, and even larger [n] annulenes up to C18H18, including …

Despite its highly nonplanar geometry, the tub-shaped D 2 d cyclooctatetraene (COT)
minimum is far from being an unconjugated polyene model devoid of important π …

Stable equilibrium compounds containing a planar antiaromatic cyclooctatetraene (COT)
ring are promising candidates for organic electronic devices such as organic semiconductor …

The relative aromaticity of pyrrole, furan, thiophene, and their aza-derivatives has been
examined using TRE (topological resonance energy), MRE (magnetic resonance energy) …

We study the molecular structure and aromaticity in a series of experimental and new in
silico designed five-membered heterometallacycles with general formula M (XC3H3)(PH3) …

We present the experimental visualization of the valence-electron-density distribution in
benzene and its kinetically stabilized heavier-element analogues, ie, 1, 2-disilabenzene and …

This chapter shows the advantages of knowing the geometry of the molecule, available from
a traditional or in silico experiment. Geometry-based aromaticity index HOMA (harmonic …

An exhaustive and systematic study of the structural and electronic properties of
cyclooctatetraene (COT) upon substitution of hydrogen atoms by fluoro and cyano groups …

The topological resonance energy (TRE) method was employed to investigate the
aromaticity of BN-substituted naphthalene molecules. To study the local aromaticity of the …