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- W2050674961 abstract "The MNDO calculation results for the following allyl compounds AllXHn, XHn CH3, SIH3, GeH3, SnH3, PbH3, HgH and Li are discussed. It is shown that the experimental evidence for the σ,π-conjugation obtained from UV photoelectron and absorbtion spectra arises from the interaction between the two highest occupied π(CC) and π(XC, XH) orbitals. It is found that σπ interaction energy (ca. 1.1 eV) does not depend on X (X Si, Ge, Sn, Pb, Hg) and is similar to the ππ interaction energy between occupied π orbitals of butadiene (ca. 1.2 eV). The stability of the π-complex is also estimated. A decrease in the Slater exponential value of the metal shell orbitals stabilizes the π-complex." @default.
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- W2050674961 date "1989-02-01" @default.
- W2050674961 modified "2023-09-24" @default.
- W2050674961 title "σπ Interaction in some σ-bonded allyl compounds. A MNDO study" @default.
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- W2050674961 doi "https://doi.org/10.1016/0022-328x(89)87347-4" @default.
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