The fairly close weights of the 3d orbital on the Ni centre and the 1s orbital on the hydride ligand suggest the covalent nature of the Ni–H bond. However, the larger weight of the d-orbitals than the 1s orbital in the LUMO+12 as well as the LUMO+1 and the remarkable bulge on ...
Vibrational harmonic frequency calculations were also performed at M06-2X/def2-TZVP level to confirm that the structures are true minima. All these calculations were performed using Gaussian16 suite of programs43. The electronic structure of the molecules were analyzed using natural bond orbital (NBO...
Silane-functionalized N-heterocyclic carbene-cobalt complexes containing a five-coordinate silicon with a covalent Co–Si bond. Organometallics 2015, 34, 1546–1551. [CrossRef] 29. Junold, K.; Baus, J.A.; Burschka, C.; Vent-Schmidt, T.; Riedel, S.; Tacke, R. Five-coordinate silicon(...
These methodologies are anchored in the natural bond orbital (NBO) method and were executed using the wavefunction derived at the PBE0-D3/Def2-TZVP level. WBI and NPA computations were facilitated with the NBO 6.0 code [76], while the AdNDP analysis was carried out with Multiwfn 3.8 [77]....
Here, we present evidence that the D2hM2C50/2+(M = Li-K, Be-Ca, Al-In, and Zn) species comprises planar hexacoordinate carbon (phC) structures that exhibit four covalent and two electrostatic interactions. These findings have been made possible using evolutionary methods for exploring the pot...