Author(s): Varadwaj PR; Varadwaj A; Marques HM;

A density functional theory study of the structure of the title compounds with the divalent metal ions in their high-spin ground state, obtained using B3LYP/6-311++G(d,p) in vacuo and in aqueous solution simulated using a polarized continuum medium, is reported for the first time. The modeling reproduces the pseudo pentagonal bipyramidal crystallographic ...

Article GUID: 21568260

Author(s): Varadwaj PR; Varadwaj A; Peslherbe GH; Marques HM;

Density functional theory calculations, together with quantum theory of atoms in molecules (QTAIM) analyses, have been performed to investigate 18-azacrown-6 complexes of the high-spin late first transition series divalent metal ions in the gas phase and, in some cases, in aqueous solution simulated by a polarizable continuum model. Six intramolecular H-H ...

Article GUID: 21961695