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Coronene‐Potassium(THF) 2 (tmeda): X‐Ray Structure and MNDO Calculations of a Half‐Sandwich Contact Ion Pair as a Model for Potassium(Adsorbate)‐Graphite Surface Interactions
Author(s) -
Janiak Christoph,
Hemling Holger
Publication year - 1994
Publication title -
chemische berichte
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 0009-2940
DOI - 10.1002/cber.19941270712
Subject(s) - chemistry , mndo , coronene , tetramethylethylenediamine , tetrahydrofuran , potassium , diethyl ether , dication , ion , monomer , crystallography , crystallization , inorganic chemistry , molecule , organic chemistry , solvent , polymer
Crystallization of potassium(1+) and the radical ion coronene(1‐) from a mixture of tetramethylethylenediamine (tmeda), tetrahydrofuran (THF), and diethyl ether yields a monomeric solvated ion pair 1 with potassium unsymmetrically π‐coordinated to an external ring of the polyaromatic system according to an X‐ray structure determination and in agreement with a MNDO theoretical investigation.