Assignment of O–O and Mo=O Stretching Frequencies of Molybdenum/Tungsten Complexes Revisited

Table 9

Results of asymmetric and symmetric Mo=O stretches for variuos Molydbenum and Tungsten complexes. See Figure 6.

Complex	Label
		Expt.	Calc.^[a]	Expt.	Calc.^[a]
CpMo(-O2)	1	951^[b]	973.92	N/A	N/A
CpMoCH3	2	926^[b]	973.92	902^[b]	946.29
CpMoCl	3	920^[d]	973.16	887^[d]	944.71
Mo(-O2)OCl	4	934^[e]	957.54^[i]	N/A	N/A
CpMo(-O2)OC≡C-Ph	5	953^[f]	974.82	N/A	N/A
W(-O2)O	6	949^[b]	961.45	N/A	N/A
CpWCH3	7	943^[b]	981.20	899^[b]	941.29
W(-O2)OCH2Si	8	941^[b]	958.74	N/A	N/A
9	9	963^[g]	979.34	N/A	N/A
	10	940^[h]	987.68	905	957.31

^[a]Calculated at M06L/def2-TZVP. ^[b]Al-Ajlouni et al.; see [30]. ^[c]Legzdins et al.; see [31]. ^[d]Cousin and Green; see [41]. ^[e]Trost and Bergman; see [42]. ^[f]Chandra et al.; see [43]. ^[g]Thiels and Eppinger; see [44]. ^[h]Butcher et al.; see [37]. ^[i]strongly coupled to O–O stretch.