Probing σ-Aromaticity-Driven Ring Contraction of Metallabenzocyclobutadiene to Metallabenzocyclopropene
Jiang-feng Xing,
Yuan-Zhi Tan,
Jun Zhu
Abstract:Ring contraction of metallacyclobutadiene to metallacyclopropene is rare because of the increasing strain from a four-membered ring to a three-membered one. Here we demonstrate a new series of reactions of metallabenzocyclobutadiene to metallabenzocyclopropene via density functional theory calculations. The results suggest that these reactions are thermodynamically favorable ranging from −17.4 to −29.4 kcal mol −1 , and a low reaction barrier (10.3 kcal mol −1 ) is achieved when the metal center is Ru and the … Show more
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