0000000000747668

AUTHOR

Ana ŠAntić

0000-0001-5215-1095

showing 2 related works from this author

A polar/π model of interactions explains face-to-face stacked quinoid rings: a case study of the crystal of potassium hydrogen chloranilate dihydrate

2015

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…

010405 organic chemistryHydrogen bondChemistryStackingCharge densityGeneral ChemistryElectronic structure010402 general chemistryCondensed Matter PhysicsElectrostaticsCrystal engineeringpi-interactions ; chloranilic acid ; X-ray charge density ; periodic DFT ; intermolecular interaction01 natural sciences0104 chemical sciencesIon[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistryCrystalCrystallography[CHIM.CRIS]Chemical Sciences/CristallographyGeneral Materials Science
researchProduct

CCDC 1403137: Experimental Crystal Structure Determination

2015

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

Space GroupCrystallographycatena-[(mu-25-dichloro-4-hydroxy-36-dioxocyclohexa-14-dien-1-olato)-diaqua-potassium]Crystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct