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- W3203654737 abstract "The A-A dissociation energy with respect to geometry frozen fragments (BE) of has been calculated for AHn-AHn models (C2H6, Si2H6, Ge2H6 and N2H4) as a function of = H-A-A angles. Following a sigmoidal variation, BE decreases rapidly when decreases to yield “inverted bonds” for < 90° and finally nearly vanishes. On the contrary BE increases when increases with respect to the equilibrium value; we propose the term of “superdirect” to qualify such bonds. This behaviour has been qualitatively interpreted in the case of C2H6 by the variation of the overlap of both s+p hybrids. The BE of one C-H bond in CH3 behaves similarly as function of its H-C-H angle with the other three hydrogen atoms. The concept of inverted/direct/superdirect bond is generalized to any CC sigma bond in hydrocarbons and can be characterized by the mean angle value <> of this bond with substituents (multiple-bonded substituents are considered as several substituents). This applies as well to formal single bonds as to sigma bonds in a formally multiple bond. <br>" @default.
- W3203654737 created "2021-10-11" @default.
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- W3203654737 date "2020-10-19" @default.
- W3203654737 modified "2023-10-17" @default.
- W3203654737 title "“Direct”, “Inverted” and “Superdirect” Sigma Bonds: Substituent Angles and Bond Energy. The Case of the CC Bonds in Hydrocarbons." @default.
- W3203654737 doi "https://doi.org/10.26434/chemrxiv.13108133.v1" @default.
- W3203654737 hasPublicationYear "2020" @default.
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