| Literature DB >> 25370742 |
Said Jalife1, Judy I-Chia Wu, Gerardo Martínez-Guajardo, Paul von Ragué Schleyer, María A Fernández-Herrera, Gabriel Merino.
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.Entities:
Year: 2015 PMID： 25370742 DOI： 10.1039/c4cc08071h
Source DB: PubMed Journal: Chem Commun (Camb) ISSN： 1359-7345 Impact factor: 6.222