0000000000747667
AUTHOR
Jernej Stare
A polar/π model of interactions explains face-to-face stacked quinoid rings: a case study of the crystal of potassium hydrogen chloranilate dihydrate
International audience; The nature of interactions between face-to-face staggered stacked quinoid rings with pi-systems, observed with a short inter-ring centroid. centroid distance, is analyzed by experimental and theoretical methods. Charge density studies based on X-ray diffraction and DFT calculations, complemented by impedance spectroscopy, were employed to define the electronic and structural characteristics of the quinoid rings responsible for their interactions within the crystal packing. The crystal packing is mainly stabilized by strong electrostatic interactions between the K+ cation and the hydrogen chloranilate anion. The proximity and orientation of the stacked quinoid rings i…
CCDC 1403137: Experimental Crystal Structure Determination
Related Article: Krešimir Molčanov, Jernej Stare, Biserka Kojić-Prodić, Claude Lecomte, Slimane Dahaoui, Christian Jelsch, Emmanuel Wenger, Ana Šantić, Bartosz Zarychta|2015|CrystEngComm|17|8645|doi:10.1039/C5CE01037C