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

Gejji, Shridhar P. ; Gadre, Shridhar R. ; Barge, Vishal J. (2001) Theoretical investigations on structure, electrostatic potentials and vibrational frequencies of diglyme and Li+-(diglyme) conformers Chemical Physics Letters, 344 (5-6). pp. 527-535. ISSN 0009-2614

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Official URL: http://www.sciencedirect.com/science/article/pii/S...

Related URL: http://dx.doi.org/10.1016/S0009-2614(01)00824-7

Abstract

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.

Item Type:Article
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ID Code:86942
Deposited On:14 Mar 2012 07:56
Last Modified:14 Mar 2012 07:56

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