Applying a Nonspin-Flip Reaction Scheme to Explain for the Doublet Sulfide Oxides SMO₂ Observed for the Reactions of SO₂ with V(⁴F), Nb(⁶D), and Ta(⁴F)

Table 1

Geometrical parameters (degrees and Å) at the stationary points located for the metal oxide OV(η₂-SO) and the sulfide oxide SVO₂ compounds.

		Angle		Bond distance
Structure	State	O-M-S	O-M-O	M-O	M-O	M-S
OV(η2-SO)	^4A	41.8	154.9	1.58	2.08	2.39
SVO2	^4A	112.0	136.0	1.59	1.59	2.21
OV(η2-SO)	^2A	48.4	160.0	1.58	1.80	2.22
SVO2	^2A	112.0	112.9	1.59	1.59	2.22
ONb(η2-SO)	^4A	38.6	113.8	1.70	2.08	2.55
SNbO2	^4A	126.5	116.7	1.92	1.71	2.39
ONb(η2-SO)	^2A	46.2	109.4	1.71	1.88	2.37
SNbO2	^2A	110.1	109.0	1.72	1.72	2.39
OTa(η2-SO)	^4A	36.2	131.8	1.73	2.06	2.73
STaO2	^4A	128.8	115.3	1.73	1.92	2.40
OTa(η2-SO)	^2A	46.4	111.0	1.72	1.9	2.36
STaO2	^2A	106.2	108.4	1.74	1.74	2.37