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• W2085772124 abstract "To understand the reactivity of acenes, particularly pentacene, the addition of HCl and water to acenes was studied for the benzene-nonacene series at the B3LYP/6-31G(d) level of theory. Surprisingly, the reactivity of the acenes increases along the series up to hexacene and remains constant from hexacene and above due to the biradical character of the ground state of higher acenes. While the exothermicity of HCl and water additions are very similar, the activation barriers for HCl and water additions differ by a constant factor of ca. 27 kcal/mol. The barrier for the addition of HCl varies from 44 kcal/mol for benzene to 16-18 kcal/mol for pentacene-nonacene, whereas the barrier for the addition of water varies from 71 kcal/mol for benzene to 43-46 kcal/mol for pentacene-nonacene. The transition states (TSs) for the addition of water to acenes are relatively late on the reaction coordinate, compared to the earlier TSs for the addition of HCl. There is a substantial substituent effect on the energy barriers for these reactions. HCl behaves as an electrophile, with rhoHCl (vs rho p) = -4.48 and -3.39 for anthracenes and pentacenes, respectively, while water behaves as a nucleophile, with rhoHCl (vs rho p) = 2.35 and 1.39 for anthracenes and pentacenes, respectively." @default.
• W2085772124 created "2016-06-24" @default.
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• W2085772124 date "2006-12-02" @default.
• W2085772124 modified "2023-10-18" @default.
• W2085772124 title "Kinetic and Thermodynamic Stability of Acenes: Theoretical Study of Nucleophilic and Electrophilic Addition" @default.
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• W2085772124 doi "https://doi.org/10.1021/jo061552o" @default.
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