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- W2316487118 endingPage "5820" @default.
- W2316487118 startingPage "5812" @default.
- W2316487118 abstract "Potential energy surfaces for cycloaddition reactions of group 15 Ph−E═E−Ph molecules to [2]boraferrocenophane have been studied using density functional theory (B3LYP/LANL2DZ). Five group 15 Ph−E═E−Ph species, where E = N, P, As, Sb, and Bi, have been chosen as model reactants in this work. Our findings reveal that the group 15 Ph−E═E−Ph species displays increasing distortions from trans-bent to trans geometry due to the accumulation of nonbonding electron density at the group 15 pnictogen elements. Additionally, our present theoretical work predicts that the relative chemical reactivity of group 15 Ph−E═E−Ph molecules decreases in the order N > P > As > Sb > Bi. That is, the lighter the atomic weight of group 15 elements E involved in the double bond of a Ph−E═E−Ph molecule, the easier its hybridization in the central pnictogen elements E, the larger the ∠EEC bond angle in the group 15 Ph−E═E−Ph molecule, the stronger its E═E π bond strength, and the smaller the singlet−triplet energy gap ΔEst of a Ph−E..." @default.
- W2316487118 created "2016-06-24" @default.
- W2316487118 creator A5040427661 @default.
- W2316487118 creator A5053215810 @default.
- W2316487118 date "2010-10-06" @default.
- W2316487118 modified "2023-10-14" @default.
- W2316487118 title "Diboration of the E═E Double Bond by [2]Metallocenophanes (E = N, P, As, Sb, and Bi): A Theoretical Study" @default.
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