Assignment of O–O and Mo=O Stretching Frequencies of Molybdenum/Tungsten Complexes Revisited
The assignment of peroxo stretching frequencies for Molybdenum and Tungsten complexes is studied by DFT and MP2 calculations. We found that M06 functional is unsuitable for assignment of Mo=O and O–O stretches in CpMo(η2-O2)OCH3 and we found that MP2 and even the def2-TZVP do not give accurate order...
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| Format: | Article |
| Language: | English |
| Published: |
2015
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| Online Access: | https://hdl.handle.net/10356/104298 http://hdl.handle.net/10220/38818 |
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| Institution: | Nanyang Technological University |
| Language: | English |