A theoretical analysis of the structure and properties of B₂₆H₃₀ isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters

Abstract

The most stable isomer B26H30 with its predicted applications.

Unveiling the role of upper excited electronic states in the photochemistry and laser performance of anti-B18H22

“…The wave functions were built distributing 12 electrons into 12 molecular orbitals since this active space has been proven adequate in the description of excited states of anti-B18H22 and related borane systems. 4,6,39,40 Electronic dynamic correlation was computed by means of the state-specific CASPT2 method or its multistate-(MS)-CASPT2 variant giving, overall, similar results. An imaginary level shift of 0.2 a.u.…”

“…was used to minimize the effect of weakly interacting intruder states, whereas the ionization-potential electron-affinity (IPEA) parameter was set to the value of 0.25 a.u., 41 in coherence with previous works on related systems. 4,6,39,40 Oscillator strengths between an initial (i) and final (f) electronic states (fif) were computed using the SA-CASSCF wave functions (Ψ , Ψ ) and the CASPT2 (or MS-CASPT2) vertical energies ( ), according to the formula = ℏ , where and are the electron mass and charge, respectively, stands for the transition dipole moment = Ψ Ψ , being the electric dipole moment, as described in detail elsewhere. 42 All multiconfigurational calculations were conducted using the double- ANO-S-VDZP basis set, without imposing symmetry restrictions, and employing the MOLCAS 8 software package.…”

Insights into the Photoinduced Isomerization Mechanisms of a N,C–Chelate Organoboron Compound: A Theoretical Study

“…CIs are crossings between the potential energy surfaces of the same multiplicity, which act as efficient decay funnels from excited states to ground state . CIs have proven to play crucial roles in boron cluster chemistry and to be basic mechanistic elements for important photophysical and photochemical processes such as intramolecular electron transfer, photoisomerization, Wolff rearrangement, Curtius rearrangement, and aggregation‐induced emission …”