ArticleThe journal of physical chemistry. A2026
Interconversion Mechanisms in H
Article in The journal of physical chemistry. A, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Conformational isomerism is a fundamental aspect of molecular behavior, yet bond-angle inversion (akamptisomerism) remains a rare and poorly understood mechanism, with evidence largely limited to B-O-B-bridged macrocycles. In this study, the conformational landscapes of X-O-X systems (X = B, C, N, and O) were investigated to assess the generality of this process. Conformational searches and energy profiles were computed at the GFN2-xTB and B3LYP/def2-TZVP levels. The results indicate that akamptisomerism is not a viable pathway in these systems. A linear geometry was located but corresponds to higher-order saddle points rather than a true transition state and is associated with prohibitive energy costs (>70 kcal mol
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