The chemical bonding and spectral assignments of rhodium(III)-catalyzedcloso-dodecaborate complexes: Ab initio study

Abstract

The chemical bonding and spectral assignments of rhodium(III)‐catalyzed closo‐dodecaborate (RhCD) complex are systematically studied using the density functional theory calculations. It is found that the calculated main bond lengths of framework are in good agreement with experimental X‐ray observation, and the pronounced hybridization of B‐2p and Rh‐4d states is responsible for the structural stability, reflected by the large dissociation energy and HOMO–LUMO energy gap. The AdNDP chemical bonding analysis indicates that the RhCD complex can be stabilized by two H‐bridged 3c‐2e σ‐bonds (B‐H‐Rh triangles). Additionally, the theoretical calculations reproduce well the main experimental IR spectrum, and the characteristic peaks are properly assigned. These results will be helpful for further insight into the unique electronic structure of the species, and provide valuable references for potential applications in novel materials.

Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studies

“…Our simulation results, displayed in Figure , show that DTX actually uses more than one conformation orientationl to bind to active sites within β‐tubulin. The 31 different DTX structures obtained by ab initio studies are mainly docked at three different sites within β‐tubulin, named N1, N2, and N3 (shown in Fig. ).…”