Naslov
Exploring and predicting intermolecular binding preferences in crystalline Cu(ii) coordination complexes

Autori
Kodrin, Ivan ; Borovina, Mladen ; Šmital, Luka ; Valdés-Martínez, Jesús ; Aakeröy, Christer ; Đaković, Marijana

Izvornik
Dalton transactions (1477-9226) 48 (2019); 16222-16232

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
crystal engineering ; coordination compounds ; hydrogen bonds ; molecular electrostatic potential

Sažetak
A simple model focusing on electrostatic contributions to interaction energies was found to be very effective for rationalizing the appearance of specific supramolecular interactions in a series of Cu(II) coordination compounds. The experimental space was provided by a combination of Cu(II) cations with acac- based anions (hexafluoracetylacetonato and trifluoracetylacetonato) and a series of pyridine-oxime ligands (3-pyridinealdoxime, methyl 3-pyridyl ketoxime, 4-pyridinealdoxime, methyl 4-pyridyl ketoxime, phenyl 4-pyridyl ketoxime). The calculated molecular electrostatic potential (MEP) values at competing hydrogen-bond acceptor sites, for ten structurally characterized complexes, provided guidelines for predicting supramolecular connectivity in cases when the MEP difference exceeded certain cut-off values, while two different and well-defined outcomes are possible within the so called ‘grey zone’, delineated by a range of MEP differences. It was also shown that the structural outcome within this region is determined by the influence of relatively weak, but distinct, auxillary interactions.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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