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Uniquely malleable electronic structure of chloranilic acid (CROSBI ID 639531)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa

Molčanov, Krešimir ; Jelsch, Christian ; Wenger, Emmanuel ; Jurić, Marijana ; Androš Dubraja, Lidija ; Kojić-Prodić, Biserka Uniquely malleable electronic structure of chloranilic acid // 24th Croatian-Slovenian Crystallographic Meeting, Book of Abstracts / Cetina, Mario (ur.). Zagreb: Hrvatska akademija znanosti i umjetnosti (HAZU), 2016. str. 31-31

Podaci o odgovornosti

Molčanov, Krešimir ; Jelsch, Christian ; Wenger, Emmanuel ; Jurić, Marijana ; Androš Dubraja, Lidija ; Kojić-Prodić, Biserka

engleski

Uniquely malleable electronic structure of chloranilic acid

Chloranilic acid is a quinoid compound with very diverse chemical behaviour: it is a good ligand, proton donor and acceptor, and also able to form unusually strong π-interactions. The reason for its versatility is its especially malleable π-electron system, which can adopt various degrees of delocalisation, depending on ionisation and molecular environment. Therefore, its neutral form is a typical para-quinone, while its dianion has two delocalised systems separated by two single C-C bonds. The mono anion, however, has a delocalised system over a half of the ring, while the other half has distinguishable single and double bonds. It can also bind to metals either as a bridging (bis)bidentate ligand, which has a dianion-like structure or as a terminal bidentate ligand with an ortho-quinoid structure. Differences in molecular geometry, related to changes of electronic structure, affect significantly IR spectra: its C-C and C-O stretching bands display a variety of red- and blue-shifts. Herein, we present a detailed X-ray charge density study of the electron delocalisation in all five different forms of the chloranilic acid. Electron density at the bond critical points is a more accurate measurement of bond order (and therefore electron delocalisation) which complements previous data on bond lengths and IR bands. Also, mapping of the electrostatic potential indicates electron-rich and electron-poor areas in the molecule, corresponding to single (electron-poor), double and delocalised bonds (electron-rich).

chloranilic acid ; electronic structure ; X-ray charge density

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Podaci o prilogu

31-31.

2016.

objavljeno

Podaci o matičnoj publikaciji

24th Croatian-Slovenian Crystallographic Meeting, Book of Abstracts

Cetina, Mario

Zagreb: Hrvatska akademija znanosti i umjetnosti (HAZU)

Podaci o skupu

24th Croatian – Slovenian Crystallographic Meeting

predavanje

22.09.2016-24.09.2016

Bol, Hrvatska

Povezanost rada

Kemija