The non-classical KP(6)Mo(18)O(73) heteropolyanion has been studied by the density functional theory (DFT) method, and the calculated geometry compares well with the experimental one. In fully oxidized [KP(6)Mo(18)O(73)](7-) state, the d(xy)-orbitals centered at eight "belt" Mo sites in the lower part of the "basket" are the major contributors to the LUMO and LUMO+1, while the LUMO+2 orbital is...

Oligofluorene-functionalised truxenes containing perfluorohexylthiophene units at the terminal positions on the arms were synthesised, and their optical and electrochemical properties were investigated to determine the effect that the perfluorohexylthiophene unit has on the HOMO and LUMO properties of the oligomers. By synthesising a molecule with longer oligofluorene arms the effects of the pe...

Density functional theory (DFT) calculations have been performed to calculate the optimized geometries of stepwise fluorinated methylenecyclopropanes and 1-methylcyclopropenes. Increasing the number of fluorine atoms caused a destabilization of methylenecycopropane. Perfluorinated 1-methylcyclopropene was found to be present in substantial concentration. This is supported by calculations of the...

Two Pt-H vibrational bands at 1679 cm(-1) and 1392 cm(-1) observed with 13-atom Pt clusters supported in LTL zeolite by Fourier Transform Infrared (FTIR) spectroscopy confirms that H atoms bridge two Pt atoms across the edges of the metal cluster. An additional broad absorption band centred near 2200 cm(-1) which exhibits some substructure is assigned to low energy electronic excitations across...

Coronoids with holes shaped like an odd carbon benzenoid have antiaromatic holes and antiaromatic conjugated circuits. Another class of concealed diradical coronoids has been identified. They are Hückel molecular orbital diradicals (HOMO = LUMO = 0, each with a single electron occupancy) that have VB (valence-bond) structures (K 0).This new class of concealed diradical coronoids have more enhan...

The development of efficient models for predicting specific properties through machine learning is great importance the innovation chemistry and material science. However, global electronic structure like Frontier molecular orbital highest occupied (HOMO) lowest unoccupied (LUMO) energy levels their HOMO–LUMO gaps from small-sized molecule data to larger molecules remains a challenge. Here, we ...