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

Table 1

Mulliken and natural population analysis as well as the dipole moments of rhenium oxo complexes.

Entry	Mulliken population analysis	Re electronic charge	O electronic charge	L electronic charge	Natural population analysis	Re electronic charge	O electronic charge	L electronic charge	Dipole moment singlet	Dipole moment triplet
1	ReO3F	+2.207	−0.544	−0.395		+2.637	−0.702	−0.530	0.83	1.41
2	ReO3Cl	+1.709	−0.520	−0.151		+2.364	−0.664	−0.372	0.75	0.81
3	ReO3Br	+1.594	−0.521	−0.031		+2.318	−0.667	−0.319	1.20	1.66
4	ReO3I	+1.558	−0.521	−0.003		+2.251	−0.669	−0.224	1.72	2.98
5	ReO3OH	+2.004	−0.561	−1.260		+2.597	−0.720	−0.456	2.72	3.32
6	ReO4^−	+1.834	−0.502	−0.502		+2.530	−0.882	−0.882	0.70	0.52