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• W3130895311 abstract "Abstract To understand the origin of the activation barriers of the acyclic dioxycarbene and its heavier congeners, [(HCDippN) 2 BO] 2 G14 (G14=group 14 element), density functional theory calculations were used to study their reactivity with dihydrogen and ethene. Our computational results reveal that the insertion reaction of [(HCDippN) 2 BO] 2 G14 with H 2 is energetically unfeasible from a kinetic viewpoint. On the other hand, only [(HCDippN) 2 BO] 2 C and [(HCDippN) 2 BO] 2 Si can readily undergo the [1+2] cycloaddition reaction with ethene. The activation strain model (ASM) was used to analyze the present computational results. The theoretical analyses indicate that when a small molecule (H 2 or H 2 C=CH 2 ) reacts with a big molecule ([(HCDippN) 2 BO] 2 G14), the former molecule must undergo a substantial deformation to gain a better overlap of electron density with the latter molecule. This circumstance, in turn, causes a large strain energy (ΔE STR,H2 or ΔE STR,C2H4 ) to influence the corresponding activation barrier. Accordingly, the heavier the central group 14 atom in [(HCDippN) 2 BO] 2 G14 is, the larger the atomic radius of G14 is, the higher the activation energies for the insertion reaction of [(HCDippN) 2 BO] 2 G14 with dihydrogen and the [1+2] cycloaddition reaction of [(HCDippN) 2 BO] 2 G14 with ethene will be, and the lower the reactivity of [(HCDippN) 2 BO] 2 G14 will be. This finding could help experimental chemists to design novel carbenes possessing fascinating substituents for carbenic chemistry." @default.
• W3130895311 created "2021-03-01" @default.
• W3130895311 creator A5018152814 @default.
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• W3130895311 date "2021-02-16" @default.
• W3130895311 modified "2023-09-24" @default.
• W3130895311 title "Mechanistic Insight into Chemical Reactions of Acyclic Diboryloxy Carbenes: the Activation Strain Model Study" @default.
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• W3130895311 doi "https://doi.org/10.1002/ejic.202001053" @default.
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