Some possible structures of lanthanoid carbonyl compounds |
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| Affiliation: | 1. College of Marine and Biological Engineering, Yancheng Teachers University, Yancheng, Jiangsu 224002, China;2. State Key Laboratory of Crop Genetics and Germplasm Enhancement, College of Horticulture, Nanjing Agricultural University, Nanjing, Jiangsu 210095, China;3. College of Food Science and Technology, Nanjing Agricultural University, Jiangsu 210095, China |
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| Abstract: | The CNDO/2 quantum chemical method was used to determine the most probable configurations for the carbonyl compounds of lanthanoids with different coordination numbers. The most probable structures were linear for RECO and RE(CO)2, trigonal-pyramidal for RE(CO)3, tetragonal-pyramidal for RE(CO)3, tetragonal-pyramidal for RE(CO)4 and RE(CO)5, and trigonal-prismatic for RE(CO)6. The 5d orbitals of the rare earths play a significant role in the formation of chemical bonds in the carbonyl compounds of lanthonoids. There is a linear relationship between the CO stretching frequencies and the net charges on the central rare earth atoms. |
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