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Pentadienyl Complexes Of Alkali Metals: Structure And Bonding, Erick Cerpa, Francisco J. Tenorio, Maryel Contreras, Manuel Villanueva, Hiram I. Beltran, Thomas Heine, Kelling J. Donald, Gabriel Merino

Chemistry Faculty Publications

A systematic density functional study of the structure and bonding in the alkali-metal pentadienyl complexes C₅H₇E (E = Li-Cs) and their analogues derived from the 2,4-dimethylpentadienyl ligand is performed. The bonding in these structures has been analyzed in some detail with reference to molecular orbital analysis, and energy partition analysis, obtained by density functional calculations. An energy decomposition analysis indicates that the electrostatic interaction is the main factor to be considered in the stabilization of the gas-phase complexes we have studied. The stability of the U-shaped minimum energy structure decreases (the potential energy surface becomes more …