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• W2069436319 abstract "Potential energy surfaces for the chemical reactions of neutral five-membered group 13 carbenoids have been studied using density functional theory (B3LYP/LANL2DZ). Five five-membered group 13 carbenoid species, HCMeP(PhN)2X, where X = B, Al, Ga, In, and Tl, have been chosen as model reactants in this work. Also, three kinds of chemical reaction, C−H bond insertion, alkene cycloaddition, and dimerization, have been used to study the chemical reactivities of these group 13 carbenoids. Our present theoretical work predicts that the larger the ∠NXN bond angle in the neutral five-membered group 13 carbenoid, the smaller the singlet−triplet splitting, the lower the activation barrier, and, in turn, the more rapid are its various chemical reactions. Moreover, the theoretical investigations suggest that the relative carbenoidic reactivity decreases in the order B > Al > Ga > In > Tl. That is, the heavier the group 13 atom (X), the more stable is its carbenoid with respect to chemical reactions. As a result, we predict that the neutral five-membered group 13 carbenoids (X = Al, Ga, In, and Tl) should be stable, readily synthesized, and isolated at room temperature. Furthermore, the neutral five-membered group 13 carbenoid singlet−triplet energy splitting, as described in the configuration mixing model attributed to the work of Pross and Shaik, can be used as a diagnostic tool to predict their reactivities. The results obtained allow a number of predictions to be made." @default.
• W2069436319 created "2016-06-24" @default.
• W2069436319 creator A5030459403 @default.
• W2069436319 creator A5040427661 @default.
• W2069436319 date "2006-09-09" @default.
• W2069436319 modified "2023-10-18" @default.
• W2069436319 title "Theoretical Designs for Neutral Five-Membered Carbene Analogues of the Group 13 Elements: A New Target for Synthesis" @default.
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• W2069436319 doi "https://doi.org/10.1021/ic0608593" @default.
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