Metal–alkane binding energies have been calculated for [CpRe(CO)2](alkane) and [(CO)2M(C5H4)C'C(C5H4)M(CO)2](alkane), where M Re or Mn. Calculated binding energies were found to increase with the number of metal–alkane interaction sites. In all cases examined, the manganese–alkane binding energies were predicted to be significantly lower than those for the analogous rhenium–alkane complexes. Th...

Since pivotal experimental discovery of the near-room-temperature superconductivity (NRTS) in highly-compressed sulphur hydride by Drozdov et al (2015 Nature 525 73-76), more than a dozen binary and ternary hydrogen-rich phases exhibited superconducting transition above 100 K have been discovered to date. There is widely accepted theoretical point view that primary mechanism governing emergence...

The secondary interaction between a polarized chalcogen atom and different Lewis bases, either anionic or neutral, has been studied by charge displacement analysis. Using charge displacement analysis, the charge rearrangement in the adduct upon the formation of the interaction has been quantified and described in great detail. By comparing the theoretical results with the experimental associati...