A theoretical study of co insertion reactions: an assessment of electron correlation effects |
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| Affiliation: | 1. Institute of Geospatial Science & Technology (INSTeG), Research Institute for Sustainable Environment, Universiti Teknologi Malaysia, 81310 UTM Skudai, Johor Bahru, Malaysia;2. Department of Biology, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor Darul Ehsan, Malaysia;3. Department of Aquaculture, Faculty of Agriculture, Universiti Putra Malaysia, 43400 UPM Serdang, Malaysia;4. Institute of Bioscience, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor Darul Ehsan, Malaysia;5. Department of Geoinformatics, Faculty of Geoinformation and Real Estate, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Malaysia |
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| Abstract: | MP2 and CAS SCF calculations for CO insertion reactions of the type RMCO → M(COR), R = H, CH3; M = Mn, Pd+ are reported. Non-dynamical correlation appears to be quite important, involving essentially the metal-carbon π bond in the Mn(I) systems and the metal-carbon and metal-hydrogen σ bonds in the Pd(II) systems. |
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