Naslov
Investigating the Role of Different Halogen Interactions on Crystal Packing, from Potential Type-I X···X Interactions to X···pi Contacts

Autori
Borovina, Mladen ; Kodrin, Ivan ; Đaković, Marijana

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

Izvornik
24th Croatian-Slovenian Crystallographic Meeting : Book of Abstracts / Popović, Stanko ; Meden, Anton - Zagreb : Ljubljana : Hrvatska kristalografska zajednica HAZU, 2016, 11-11

Skup
Croatian-Slovenian Crystallographic Meeting (24 ; 2016)

Mjesto i datum
Bol, Hrvatska, 21.09.2016. - 25.09.2016

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
halogen···pi interactions ; halogen···halogen interactions ; halogenpyrazine

Sažetak
Halogen interaction has recently been recognized as an invaluable crystal engineering tool and is used to design organic as well as metal-organic systems. It was shown that it is possible to predict the potential halogen bond capabilities of simple organic molecules by examining the electrostatic potential maps around the acceptor and donor regions. Weak interactions, on the other hand, usually play an important role on the crystal packing of systems that lack the capabilities of forming strong hydrogen or halogen bonds. Although the first indications of Halogen···pi interactions were reported still in 1950s they were rediscovered in 2005 during the analysis of crystal structures of halogenated diquinolines. However, to the best of our knowledge, halogen···pi interactions in metal-organic assemblies have not been reported yet. A series of Co2+ and Ni2+ complexes was prepared using pentane-2, 4-dione(acac) and dibenzoylmethane (dbm) as the counterions and 2-chloro (2-Clpz), 2-bromo (2-Brpz) and 2- iodopyrazine (2-Ipz) ligands as the halogen bond donors to investigate their halogen bonding capabilities. The crystal structures were determined by single crystal X-ray diffraction, and were used as starting geometries for electrostatic potential calculations. The crystal structure analysis has shown that all the acac complexes are isostructural and crystalize in the P-1 space group. Surprisingly, despite the two good potential acceptor sites (the acac O atom and the halogen itself) no type-II halogen bonds were formed, but instead short halogen···pi contacts as well as potential type-I halogen···halogen interactions were observed. Contrary to the acac complexes, the structures of the dbm analogous are directed by C-I···O halogen-bonding interactions.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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