Combined experimental and theoretical investigations on a half-sandwich organometallic Os(II) complex

Assessing the donor ability of boratabenzene and 9-borataphenanthrene anions through metal complexes with carbonyl ligands

“…6 a ,13,15 The calculations were performed using Gaussian 16 at the B3LYP/LANL2DZ level of theory in the gas phase for all the metals and silicon, while the other elements were described using the 6-31+G(d,p) basis set. 16 For the anionic group 6 species, the cations and crown ethers were included. The calculated values with a 0.966 scaling factor applied (which is documented in similar calculations) 17 correlate well with the experimental values and obey the same trends.…”