Electronic Structure Studies on the Whole Keplerate Family

A comprehensive study on the electronic structure of nano-scale molecular oxide capsules of the type [{MVI(MVI)5O21}12{M'V2O2(μ-X)(μ-Y)(Ln- )}30](12+n)-, where M,M'=Mo,W, and the bridging ligands X,Y=O,S, carried out by means of density functional theory based methods.

CC-BY-4.0

Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-24

This dataset derived results are published in:

Manuscript title: Electronic Structure Studies on the Whole Keplerate Family: Predicting New Members

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201605981

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegMo132_HCOOMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegMo132_CH3COOMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegMo132_CO3Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegW132_muS2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegMo132_H2PO2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegW72Mo60_muO2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegW132_muO2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegW132_muOmuSMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegMo132_(mu-S)2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegMo132_SeO4Melgar, DoloresADF; 2012; 01Single pointDFTTZP-
thumbnail.jpegMo132_HSO4Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegMo132_CH2CHCOOMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegMo132_muO2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegMo132_muO_muSMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegW72Mo60_muS2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegW72Mo60_muO_muSMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegMo132_SO3Melgar, DoloresADF; 2012; 01Single pointDFTTZP-
thumbnail.jpegMo132_HCO3Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegMo132_SO4Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
Collection's Items (Sorted by in order): 1 to 19 of 19
RSS Feed RSS Feed RSS Feed