The 9-homocubyl cation rearrangement revisited
Said Jalife1, Judy I-Chia Wu, Gerardo Martínez-Guajardo
1Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida. Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex, 97310, Mérida, Yuc., México. gmerino@mda.cinvestav.mx mfernandez@mda.cinvestav.mx.
Abstract:
Complexity of the potential energy surface of the 9-homocubyl cation is revealed by Born-Oppenheimer molecular dynamics simulations and high ab initio levels. The stereospecific automerizations observed experimentally involve bridged ions, which have either an aromatic or an anti-aromatic character. New pathways leading to more stable isomers are unveiled.
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