2024-03-28T18:21:45Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/2178872021-10-27T11:57:25Zcom_10261_81com_10261_5col_10261_334
Metastable Dianions and Dications
Quiñonero, D.
Alkorta, Ibon
Elguero, José
Ministerio de Ciencia, Innovación y Universidades (España)
Comunidad de Madrid
European Commission
Ab initio calculations
Dianion
Dication
LMOEDA
QTAIM
A 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.
2020-08-13T08:30:04Z
2020-08-13T08:30:04Z
2020
2020-08-13T08:30:04Z
artículo
Chemphyschem : a European journal of chemical physics and physical chemistry (2020)
http://hdl.handle.net/10261/217887
10.1002/cphc.202000172
http://dx.doi.org/10.13039/100012818
http://dx.doi.org/10.13039/501100000780
http://dx.doi.org/10.1002/cphc.202000172
Sí
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-094644-B-C22
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/CTQ2017-85821-R
PS2018/EMT-4329/AIRTEC-CM
closedAccess
John Wiley & Sons