Naslov
Calculation of molecular electrostatic potential od coordination polymers

Autori
Kodrin, Ivan ; Barbarić, Vedran ; Đaković, Marijana

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
25th Slovenian-Croatian Crystallographic Meeting ; Book of Abstracts / - , 2017, 48-48

Skup
25th Slovenian-Croatian Crystallographic Meeting

Mjesto i datum
Ljubljana, Slovenija, 14.06.2017. - 18.06.2017

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
self-assembly ; hydrogen bonds ; MEP ; coordination polymers
(self-assembly, hydrogen bonds ; MEP ; coordination polymers)

Sažetak
In order to predict the assembly of single molecules into highly ordered three-dimensional supramolecular entities like crystals, we need a deeper understanding of the driving forces governing the recognition and association processes. If we are able to predict how single molecules combine together, we will also be able to tackle the problem of synthesis of new materials with desired properties. One of the concepts used to predict self-assembly of molecular solids was introduced by M.C. Etter, but only for organic compounds that rely on hydrogen bonding. It was based on a set of three general rules, one of them stated that the best HB donor preferentially interact with the best HB acceptor. Calculation of molecular electrostatic potential (MEP) values was suggested as a practical and fast method to estimate affinities of HB donors toward HB acceptors. This approach is not strictly confined to hydrogen bonds, but is also reliable for other types of intermolecular interactions, for example halogen-bonding. While it is commonly used for organic systems, there are only a few papers dealing with prediction of supramolecular interactions between metal complexes. To make this method applicable to a variety of inorganic systems, we expand it to 1-D coordination polymers. To make this infinite chains more reliable for molecular modelling we terminated them and represent them with a finite number of octahedrally-coordinated polymeric units. The effect of different number of metal centres on MEP values of selected cadmium(II) complexes will be discussed in details.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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