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Title

Metastable Dianions and Dications

AuthorsQuiñonero, D.; Alkorta, Ibon ; Elguero, José
KeywordsAb initio calculations
Dianion
Dication
LMOEDA
QTAIM
Issue Date2020
PublisherJohn Wiley & Sons
CitationChemphyschem : a European journal of chemical physics and physical chemistry (2020)
AbstractA theoretical study of metastable dianions and dications has been carried out at the CCSD(T)//MP2 level. MX and LX (M=Li and Na, L=Be and Mg, X=F and Cl) have been considered as dianions, MX (M=Li and Na, X=F and Cl), YH and ZH (Y=F and Cl and Z=O, S) as dications. Minima structures are found in all cases, but they are less stable than the corresponding dissociated pair of mono-ions. The dissociation profile of the molecules in two mono-ions has been explored showing in all cases a maximum that prevent their spontaneous dissociation. The strength and nature of the chemical bond in the dianions and dications have been analyzed with the QTAIM, NBO and LMOEDA method and compared to the corresponding monoanions and monocations.
Publisher version (URL)http://dx.doi.org/10.1002/cphc.202000172
URIhttp://hdl.handle.net/10261/217887
DOIhttp://dx.doi.org/10.1002/cphc.202000172
Identifiersdoi: 10.1002/cphc.202000172
issn: 1439-4235
e-issn: 1439-7641
Appears in Collections:(IQM) Artículos
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