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- W2025332553 abstract "The electronic structure of isoelectronic AM(C0)3 (AM η6-C6H6Cr,η5-C5-H5Mn,η4-C4H44Fe,η3-C3H5Co,η2-C2H4Ni) and of (η6-C6H6)2Cr is investigated within an extended CNDO/2 formalism using both experimental and standard geometries. The computed trends for bond strengths and stretching frequencies (as measured by Wiberg indices or bicentric energy terms) and for reactivity (charge distributions) correlate with the experimental ones. For chromium complexes, the extended CNDO/2 results seem more reasonable, for example the charge and the orbital populations on chromium, than are the ab initio single > results. A general agreement is observed between CNDO/2 and SCCC electronic structures." @default.
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- W2025332553 date "1977-03-01" @default.
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- W2025332553 title "Extended CNDO/2 studies of the isoelectronic series AM(CO)3 (AM η6-C6H6Cr,η5-C5H5Mn,η4-C4H4Fe,η3-C3H5Co,η2-C2H4Ni) and of (η6-C6H6)2Cr" @default.
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- W2025332553 doi "https://doi.org/10.1016/s0022-328x(00)98069-0" @default.
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