Quantum Mechanistic Studies of the Oxidation of Ethylene by Rhenium Oxo Complexes

Table 2

The Frontier Molecular Orbitals calculation for the rhenium oxo complexes.

Entry	Singlet reactants	HOMO/eV	LUMO/eV	HOMO/eV ethene	LUMO/eV ethene	HOMO-LUMO/eV metal-ethylene bonding	HOMO-LUMO/eV ethylene-metal bonding	Nature of bonding
1	ReO4^−	−2.99	3.47	−7.26	0.51	10.70	3.50	Reverse
2	ReO3F	−9.75	−3.70	−7.26	0.51	3.56	10.26	Normal
3	ReO3Cl	−9.82	−3.97	−7.26	0.51	3.97	10.33	Normal
4	ReO3Br	−9.41	−3.91	−7.26	0.51	3.35	9.92	Normal
5	ReO3I	−8.61	−3.87	−7.26	0.51	3.39	9.12	Normal
6	ReO3OH	−9.30	−3.39	−7.26	0.51	3.87	9.81	Normal