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- W2062100070 abstract "Abstract Strain energies (SEs) in the 3-membered rings (CH2)2X and (SiH2)2X, where X is CH2, NH, O and SiH2, have been calculated by ab initio methods using the homodesmic reactions cyclo -( CH 2 ) 2 X → 1 2 cyclo -( CH 2 ) 4 X 2 and cyclo -( SiH 2 ) 2 X → 1 2 cyclo -( SiH 2 ) 4 X 2 . All species involved were fully geometry optimized by HF 6–31 G ∗∗ calculations, and energies were calculated at the MP2//SCF level. Thermal energy contributions were included. For the (CH2)2X series, we find that the SEs decrease on going from X being CH2 to NH to O, but increase substantially when X is SiH2. For the (SiH2)2X series we find a slight increase from X = CH2 to X = O, but all of these values are higher than for X = SiH2. The predicted SEs are in accordance with the limited experimental information available." @default.
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- W2062100070 date "1996-02-01" @default.
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- W2062100070 title "Strain energy of three-membered rings: a new ultradiagonal definition as applied to silicon- and carbon-containing species" @default.
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- W2062100070 doi "https://doi.org/10.1016/0022-2860(95)09062-2" @default.
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