Shedding Light on Intermolecular Metal Organic Ring Interactions by Theoretical Studies (Journal article)

Konidaris, K. F./ Tsipis, A. C./ Kostakis, G. E.

Metal-organic ring interactions (MORi) represent a kind of supramolecular interaction with a stacking character, which is formed between five and/or six-membered chelated rings; the latter occur when a pseudopeptidic-type of ligand (malonamide-N,N'-dicarboxylic acid) chelates to CuII which favors a square-planar geometry. So far, a series of Cu[BOND]M compounds (M=Ca, Ln) with diverse structural characteristics have been isolated, varying from discrete coordination clusters to multidimensional polymers; their common feature is the presence of five and six-membered chelated rings stacked together. In this study, the nature of MORi was investigated at the DFT level (B3LYP-D/TZ2P) by using an energy decomposition analysis (EDA) of the interaction energy between the two CuII complexes in the dimeric monomer unit chosen. The EDA calculations showed that the intermolecular interactions in three heterometallic Cu[BOND]M compounds (M=Li, Na, Ca) arise from dispersion forces, electrostatic interactions, and hydrogen bonds.
Institution and School/Department of submitter: Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
Keywords: copper,density functional calculations,metallorings,metal-organic interactions,stacking interactions
Publisher: WILEY-VCH Verlag
Appears in Collections:Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά)

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