The not-so-simple coordination chemistry of alkali-metal cations Li+, Na+ and K+ with one carbonate anion: A study using density functional and atoms in molecules theories
Inorganica Chimica Acta（2018）
Abstract
•23 new species (CO3)Myy−2 (M=Li, Na or K; y≤5) have been characterized by DFT.•The addition of up to 5 M+ (M=Li, Na or K) to one CO32− is exothermic overall.•Instances of structural isomerism were found for all three alkali-metal ions.
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Key words
Lithium ion coordination by carbonate anion,Sodium ion coordination by carbonate anion,Potassium ion coordination by carbonate anion,Alkali-metal ion coordination by carbonate anion,DFT of alkali-metal ion-carbonate anion complexes,AIM charges of alkali-metal-carbonate anion complexes
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