Assignment of O–O and Mo=O Stretching Frequencies of Molybdenum/Tungsten Complexes Revisited
Table 7
Mo=O stretching and Cp’s C–H OOP bending frequencies for 2.
/cm−1
/cm−1
/cm−1
M06L/def2-TZVP
946.29
973.92
27.63
M06/def2-TZVP
982.01
1013.78
31.77
M06-2X/def2-TZVP
1017.38[a]
1059.88[a]
42.5
PBE0/def2-TZVP
996.75
1027.54
30.79
B3LYP/def2-TZVP
975.30
1004.35
29.05
CAM-B3LYP/def2-TZVP
1006.55
1042.96
36.41
B3PW91/def2-TZVP
985.68
1015.36
29.68
wB97xD/def2-TZVP
1006.62
1044.62
38
MP2/def2-SVP
928.80
899.36
−28.64
MP2/def2-SVPD
903.11
884.42
−18.69
MP2/def2-TZVP
923.48
903.53
−19.95
Experimental[b]
918
887
−31
[a]Tight convergence criteria and ultrafine integration grid were used due to a low imaginary frequency when optimized with default setting. [b]Assignment based on the work of Legzdins et al.; see [29].
