Studies on electronic structures, energetics, and electron affinities of transition metal–benzene complexes and their anions with density functional theory

The Effect of Donor Group Rigidification on the Electronic and Optical Properties of Arylamine-Based Metal-Free Dyes for Dye-Sensitized Solar Cells: A Computational Study

“…Ionization potential is defined as the energy needed for the removal of an electron from the neutral specie of a molecule; i.e., the lower the IP, the easier it is to release an electron and thus to create holes. The electron affinity refers to the difference between the energies of the neutral and the anion species of the molecule in their lowest states, i.e., the binding energy of an electron to the molecule. , According to Delgado and colleagues, the EA of the dye allows a desensitizing process, which is commonly known as the recombination between the injected electron and the oxidized dye specie, wherein an electron in the CB of the substrate can be captured by the adsorbed dye entity . Therefore, a small EA value is desirable for a dye sensitizer to transfer electron efficiently to the semiconductor.…”

In situ formation and electron-spectroscopic study of bis(arene) V and Cr compounds on a graphite surface

“…However, theory 61 and experiment 62 show that the free anion is unstable against ejection of an electron, although [VBz 2 ] À has been prepared in solution 63 through contact with K metal. A calculation for the [CrBz 2 ] À anion (not shown) resulted in a singly occupied HOMO centered at 2.8 eV above the e 2g level (i.e., at E F ), which has no counterpart in the data.…”

Charge-Sensitive Cluster−π Interactions Cause Altered Reactivity of Aln±,0 Clusters with Benzene: Enhanced Stability of Al13+Bz

“…However, although it is feasible for transition metal clusters to form multiple M–C bonds with benzene, the size-selectivity and charge-dependence characters of main group metal clusters may differ for their encountering with benzene molecules . Due to the lack of d electrons and limited coordination number, the noncovalent cluster−π interactions could also play an important role in their reactivity. − Previously, it has been clearly shown that metal–ligand interactions could be also associated with metastable ion−π interactions. − The formation of ion−π interactions in metal–benzene could contribute much larger binding energy in comparison with arbitrary π–π interactions. , In view of this, exploring the stability and reactivity of typical main group metal clusters toward the benzene molecule would be an indispensable supplement to fully understand metal–benzene interactions.…”

“…28−32 The formation of ion−π interactions in metal−benzene could contribute much larger binding energy in comparison with arbitrary π−π interactions. 32,33 In view of this, exploring the stability and reactivity of typical main group metal clusters toward the benzene molecule would be an indispensable supplement to fully understand metal−benzene interactions.…”