Research Article
Assignment of O–O and Mo=O Stretching Frequencies of Molybdenum/Tungsten Complexes Revisited
Table 4
Mo=O and O–O stretching, and Cp’s C–H OOP bending frequencies for 1.
| | | /cm−1 | /cm−1 | /cm−1 | /cm−1 | Mo=O/Å | O–O/Å |
| | M06L | 980.21 | 963.92 | +16.29 | 828.80 | 1.685 | 1.430 | | M06 | 1028.21 | 1040.97 | −12.76 | 830.87 | 1.670 | 1.408 | | M06-2X | 1076.74 | 1060.31 | +16.43 | 847.72 | 1.658 | 1.412 | | PBE0 | 1043.41 | 1031.92 | +11.49 | 842.94 | 1.669 | 1.414 | | B3LYP | 1017.40 | 977.41 | +39.99 | 840.90 | 1.681 | 1.437 | | B3PW91 | 1030.09 | 1009.12 | +20.97 | 839.89 | 1.675 | 1.422 | | MP2/def2-SVP | 952.02 | 894.69 | +57.33 | 816.75 | 1.708 | 1.457 | | MP2/def2-SVPD | 936.88 | 871.31 | +65.57 | 820.09 | 1.714 | 1.469 | | MP2/def2-TZVP | 954.83 | 920.28 | +34.55 | 826.25 | 1.711 | 1.459 | | Expt. | 951a | 877a | +74 | | 1.728 | 1.271 |
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aBased on assignment based on the work of Al-Ajlouni et al. [30].
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