Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands

Table 4

The 3d-orbital occupancy and energy of the central vanadium ion in the various complexes.

Orbital
	Occupancy	Energy	Occupancy	Energy	Occupancy	Energy
	0.6890	−0.204	0.8219	−0.210	0.8744	−0.193
	0.7166	−0.203	0.7369	−0.210	0.9648	−0.205
	0.8034	−0.230	0.9646	−0.238	0.6912	−0.198
	0.7676	−0.229	0.8871	−0.226	0.8740	−0.240
	0.7618	−0.208	0.8151	−0.218	0.8464	−0.235

A: VOCl₂(OMe)(HOMe)₂, B: VSCl₂(OMe)(HOMe)₂, and C: VSeCl₂(OMe)(HOMe)₂.