Theoretical investigations on structure, electrostatic potentials and vibrational frequencies of diglyme and Li+–(diglyme) conformers

The trends for cation binding for several conformers of diglyme are predicted by mapping the topography of the molecular electrostatic potential (MESP) at the Hartree–Fock (HF) level. Different Li+–(diglyme) geometries derived by exploiting the MESP cooperative effects are used subsequently in ab initio computations. The binding energies for Li+ with diglyme have been calculated in mono-, bi- and tridentate coordinations by employing the HF, second-order Møller–Plesset (MP2) and the hybrid density functional methods. The calculated vibrational spectrum of Li+–(diglyme) also points to a gauche conformation of diglyme in the complex.