Li(+)-ligand Binding Energies and the Effect of Ligand Fluorination on the Binding Energies

Bauschlicher, Charles W, Jr

关键词: LIGANDS;    PERFLUORO COMPOUNDS;    BINDING ENERGY;    DIPOLE MOMENTS;    FLUORINATION;    CORRELATION;    DENSITY FUNCTIONAL THEORY;    COMPUTATION;    ELECTROSTATIC BONDING;   

RP-ID  :  ARC-E-DAA-TN57017

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来源: NASA Technical Reports Server

【 摘 要 】

The Li(+)-ligand binding energies are computed for seven ligands and their perfluoro analogs using Density Functional Theory. The bonding is mostly electrostatic in origin. Thus the size of the binding energy tends to correlate with the ligand dipole moment, however, the charge-induced dipole contribution can be sufficiently large to affect the dipole-binding energy correlation. The perfluoro species are significantly less strongly bound than their parents, because the electron withdrawing power of the fluorine reduces the ligand dipole moment.