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 repo ...
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, i ...
Article GUID: 21961695
Author(s): Varadwaj PR; Varadwaj A; Peslherbe GH;
The proton accepting and donating abilities of cyclopropenylidene (c-C(3)H(2)) on its complexation with hydrogen halides H-X (X = F, Cl, Br) are analyzed using density-functional theory with three functionals (PBE0, B3LYP, and B3LYP-D) and benchmarked again ...
Article GUID: 22696309
Author(s): Varadwaj A; Varadwaj PR;
Based on an experimental observation, it has been controversially suggested in a study (Kurotobi et al., Science 2011, 33, 613) that a single molecule of water can completely be localized within the subnano-space inside the fullerene C(60) cage and, that ne ...
Article GUID: 23090782
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