assignment of o–o and mo=o stretching frequencies of molybdenum/tungsten complexes revisited
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ID: 254940
2015
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Abstract
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 of asymmetric and symmetric Mo=O stretching. We recommend the M06L, which is a good compromise between speed and accuracy, for works involving these complexes. For a series of ten Molybdenum and Tungsten complexes studied we found that, for Mo/W=O stretching frequencies at M06L/def2-TZVP, after scaling, a small RMSD of 15 cm−1 could be obtained. However peroxo stretching frequencies RMSD remains high at 40 cm−1 after scaling. This could potentially point out the need for reassignment of experimental peroxo frequencies in some of the works cited in this report.
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kee2015journalassignment
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| Authors | ;Choon Wee Kee |
| Journal | british journal of psychology (london, england : 1953) |
| Year | 2015 |
| DOI |
10.1155/2015/439270
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