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This document presents a theoretical study of new pentadienyl-beryllium complexes as potential hydrogen storage molecules. The study analyzes the conformational behavior of penta- and heteropentadienyl ligands, as well as the chemical and structural properties of their complexes with beryllium. The complexes were found to preferentially adopt a U conformation when coordinating with beryllium in η5 and η2 hapticities. Hydrogen molecules were then added to the ligand-beryllium frameworks, showing that each be
- Author
- vivy cardona
- Language
- EN