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• W2052579078 abstract "The slight variations among the proton affinities and bond strengths of the C−C bonds in straight-chain n-alkanes have been determined to 1 kcal mol-1 accuracy for the first time, using computational quantum chemistry. Four computational methods (B3LYP, MP2, CCSD(T), and G2) were used to study n-alkanes (up to C20H42 with B3LYP), including computations on the related alkyl radicals, carbenium ions, and carbonium ions. The proton affinities of the C−C bonds vary from 142 to over 166 kcal mol-1, are highest for the center C−C bond, and decrease monotonically toward the end bonds. Bond strength, unlike proton affinity, is very constant (88 kcal mol-1), except for the α and β bonds (89 and 87 kcal mol-1, respectively). For thermal cracking, the results suggest that the most favored initiation step is the breaking of the β bond of the alkane to create an ethyl radical. For Bronsted-acid-catalyzed cracking of straight-chain paraffins, if the initiation mechanism is via carbonium ions, then the results indicate that the central C−C bonds of n-alkanes will be most attractive to the Bronsted proton. However, for direct protolysis (Bronsted-mediated fission) of an n-alkane via a carbonium intermediate, the net exothermicities do not strongly discern among the C−C bonds. Trends in molecular geometry and infrared spectra features are also presented, and a signature IR band is predicted for carbonium ions that should aid in their identification." @default.
• W2052579078 created "2016-06-24" @default.
• W2052579078 creator A5063707508 @default.
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• W2052579078 date "2002-01-24" @default.
• W2052579078 modified "2023-10-13" @default.
• W2052579078 title "Properties of C−C Bonds in <i>n</i>-Alkanes: Relevance to Cracking Mechanisms" @default.
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• W2052579078 doi "https://doi.org/10.1021/jp0129030" @default.
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