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Ion-Pair Mediated Valence Isomerization of Selected Cyclic Csub.7Hsub.8 Molecules Trapped in Insertion Complexes
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Ion-Pair Mediated Valence Isomerization of Selected Cyclic Csub.7Hsub.8 Molecules Trapped in Insertion Complexes
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Ion-Pair Mediated Valence Isomerization of Selected Cyclic Csub.7Hsub.8 Molecules Trapped in Insertion Complexes
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Journal Article
Ion-Pair Mediated Valence Isomerization of Selected Cyclic Csub.7Hsub.8 Molecules Trapped in Insertion Complexes
2026
Overview
Highly polar M-mol-X (M = alkali metal, mol = molecule, X = halogen) insertion complexes have been predicted to offer potential practical applications, including molecular interactions with light, ion-pair induced isomerization, etc. In the present work, the insertion complexes of the seven-membered, fused bicyclic norcaradiene and its monocyclic isomer trapped in Li-I, Na-I, and K-I counterion pairs were investigated using ab initio methods. The structures, stability, polarities, and simulated infrared spectra are analyzed and the effects of the insertion on the norcaradiene to cycloheptatriene isomerization process are examined. Furthermore, an uncommon bond between iodine and a fully substituted carbon atom is reported upon and hypothesized to be catalyzed by the presence of the cation in the insertion complexes.
Publisher
MDPI AG
Subject
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