Tables (S1-S30)
Description
The Cartesian x, y, z coordinates (Å), bond energy, and counterpoise corrected energy for the optimized geometries of the computed compounds) mono and di-substuted B10H102- and B12H122- clusters by silicon, nitrogen and phosphorus atoms( are gathered in Tables (S1-S30).
Files
Steps to reproduce
Geometries, relative stabilities, electronic structures and bonding of NmBn-mHn2m-2, PmBn-mHn2m-2 and SimBn-mHnm-2 clusters (n = 10, 12 and m = 1, 2) have been investigated through density functional calculations. Geometry optimizations and harmonic vibrational frequency calculations were performed using density functional theory (DFT) with the hybrid B3LYP functional, as implemented in the Gaussian 09 (Revision D.01) program package [18]. To ensure an optimal balance between accuracy and computational cost, tailored basis sets were employed across the different cluster series. The 6-311G(d,p) basis set was utilized for azaboranes and phosphaboranes, while the 6-311++G(d,p) diffuse triple-ζ basis set was applied to boranes and silaboranes. For the metalaheteroboranes, the LANL2DZ effective core potential (ECP) basis set was used to treat the metal fragments, with all electrons explicitly considered for the remaining atoms. To account for non-covalent interactions and minimize basis set limitations, empirical dispersion corrections were incorporated using Grimme’s D3 parameterization with Becke-Johnson damping [GD3(BJ)], and the Counterpoise (CP) method was employed to correct for basis set superposition error (BSSE) across all optimized structures. Frequency analyses were conducted at the same levels of theory to characterize the nature of the stationary points as true local minima (zero imaginary frequencies). Relative energies (ΔE) between different structural isomers were corrected for zero-point vibrational energies (ZPE). The frontier molecular orbital framework was evaluated using the calculated HOMO–LUMO gaps (ΔE H-L). Molecular structures and orbital visualizations were generated using the MOLEKEL (version 4.1) program [19].