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Spin pairing, electrostatic and dipolar interactions shape stacking of radical anions in alkali salts of 4, 5-dichloro-3, 6-dioxocyclohexa-1, 4-diene-1, 2-dicarbonitrile (DDQ) (CROSBI ID 237113)

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Molčanov, Krešimir ; Kojić-Prodić, Biserka Spin pairing, electrostatic and dipolar interactions shape stacking of radical anions in alkali salts of 4, 5-dichloro-3, 6-dioxocyclohexa-1, 4-diene-1, 2-dicarbonitrile (DDQ) // Crystengcomm, 19 (2017), 13; 1801-1808. doi: 10.1039/C7CE00261K

Podaci o odgovornosti

Molčanov, Krešimir ; Kojić-Prodić, Biserka

engleski

Spin pairing, electrostatic and dipolar interactions shape stacking of radical anions in alkali salts of 4, 5-dichloro-3, 6-dioxocyclohexa-1, 4-diene-1, 2-dicarbonitrile (DDQ)

A series of five novel air-stable alkali salts of 4, 5-dichloro-3, 6-dioxocyclohexa-1, 4-diene-1, 2-dicarbonitrile radical anion (DDQ) were prepared and structurally characterised. Four of them (Li, Na and two Cs salts) involve Peierls-distorted π-stacks of radicals, while the K salt-structure comprises equidistant stacks of radicals. Different orientations of radicals in the stacks and different directions of offset have been observed. For an unambiguous description of π-stacking geometry of quinones and semiquinone radicals, the geometric parameters calculated by the program PLATON are not sufficient. Therefore, the two additional geometric parameters are introduced: δ (torsion angle between molecular axes O=C∙∙∙C=O of contiguous rings) and ε (angle between the molecular axis O=C∙∙∙C=O and direction of the offset). On a base of these geometric parameters the optimal stacking orientations can be quantified and correlated with the polarity and steric effects.

semiquinone, pi-interactions, stacking, crystal engineering

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Podaci o izdanju

19 (13)

2017.

1801-1808

objavljeno

1466-8033

10.1039/C7CE00261K

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Kemija

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