Electronic structures of organo-transition-metal complexes I. Silver(I)-Olefin complexes |
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Authors: | Dr. Shigeyoshi Sakaki |
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Affiliation: | (1) Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto University, Sakyo-ku, Kyoto, Japan |
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Abstract: | By using the closed-shell SCF-MO method with the CNDO type approximation for all valence electron systems, the electronic structures of some Ag+-olefin complexes are investigated. The calculated values of -H increase with the increasing number of methyl groups on the double bond and this trend agrees with the experimental result. Also calculation reproduces many experimental results, such as the infrared, Raman, and13C NMR spectra. These experimental results are discussed on the basis of the calculated electronic structures of Ag+-olefin complexes. |
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Keywords: | Ag+-olefin complexes |
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