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• W2081839103 abstract "Abstract The advantages and disadvantages of using the Xα scattered-wave molecular orbital method with quasi-relativistic corrections for the calculation of the electronic structure of organo-f-element compounds is discussed. Application of the method in organouranium chemistry is discussed via comparative calculations on UCl 4 , (η 5 -C 5 H 5 ) 4 U, and (η 5 -C 5 H 5 ) 2 UCl 2 . It is found that the η 5 -C 5 H 5 − ligand is a better donor to U than is Cl − and that the valence orbitals of (η 5 -C 5 H 5 ) 2 UCl 2 are energetically closer to those of (η 5 -C 5 H 5 ) 4 U than UCl 4 . The calculational results are in excellent accord with experimental photoelectron spectroscopic studies." @default.
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• W2081839103 date "1985-09-01" @default.
• W2081839103 modified "2023-09-27" @default.
• W2081839103 title "The quasi-relativistic Xα-SW molecular orbital method in organo-f-element chemistry: applications to UCl4, (η5-C5H5)4U and (η5-C5H5)2UCl2" @default.
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• W2081839103 doi "https://doi.org/10.1016/s0020-1693(00)84573-9" @default.
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