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Stacking of planar conjugated rings: a continuum of interactions ranging from dispersion to multicentric two-electron covalent bonding (CROSBI ID 664654)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija

Molčanov, Krešimir ; Kojić-Prodić, Biserka Stacking of planar conjugated rings: a continuum of interactions ranging from dispersion to multicentric two-electron covalent bonding // The 5th Crystal Engineering and Emerging Materials Workshop of Ontario & Quebec (CEMWOQ5) : Book of Abstracts / Friščić, Tomislav (ur.). Montréal: McGill University, 2018. str. 16-16

Podaci o odgovornosti

Molčanov, Krešimir ; Kojić-Prodić, Biserka

engleski

Stacking of planar conjugated rings: a continuum of interactions ranging from dispersion to multicentric two-electron covalent bonding

Stacking of aromatic rings is a well-known type of intermolecular interaction. It is usually considered as rather weak (typically <1 kcal mol-1), and is assumed that it is an exclusive property of aromatic rings ; the fact that other types of planar conjugated rings also stack is usually overlooked. Misconceptions about the very nature of stacking are numerous, and are reflected in a variety of names used (often misleading): π∙∙∙π interaction, π-stacking, π-interaction, aromatic interaction, stacking interaction, etc. However, there is a growing amount of evidence that all rings stack, and that aromaticity is not a conditio sine qua non for formation of π-stacks. Stacking of planar organic radicals has been used in design of organic semiconductors and magnetic materials. Our detailed studies have shown that interactions between quinoid rings and semiquinone radicals are by an order of a magnitude stronger than interactions between aromatics. As a result of numerous X-ray charge density studies on different types of stacked rings, we propose a generalised model of stacking, which accounts for both aromatic and non-aromatic rings. Our results show that: 1) non-aromatic planar polyenic rings can stack ; 2) interactions are more pronounced between systems/rings with little or no π-electron delocalisation (e.g. quinones) than those involving delocalised systems (e.g. aromatics) ; 3) the main component of the interaction is electrostatic/multipolar between closed-shell rings ; 4) interactions between radicals involve a significant covalent contribution. Thus, stacking covers a wide range of interactions and energies ranging from weak dispersion to non-localised two-electron multicentric covalent bonding ('pancake bonding').

pi-stacking ; aromaticity ; quinones ; semiquinone radicals ; metal chelates

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Podaci o prilogu

16-16.

2018.

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objavljeno

Podaci o matičnoj publikaciji

The 5th Crystal Engineering and Emerging Materials Workshop of Ontario & Quebec (CEMWOQ5) : Book of Abstracts

Friščić, Tomislav

Montréal: McGill University

Podaci o skupu

The 5th Crystal Engineering and Emerging Materials Workshop of Ontario & Quebec (CEMWOQ5)

pozvano predavanje

16.07.2018-19.07.2018

Montréal, Kanada

Povezanost rada

Kemija