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Resonance Balance Shift in Stacks of Delocalized Singlet Biradicals
Author(s) -
Shimizu Akihiro,
Uruichi Mikio,
Yakushi Kyuya,
Matsuzaki Hiroyuki,
Okamoto Hiroshi,
Nakano Masayoshi,
Hirao Yasukazu,
Matsumoto Kouzou,
Kurata Hiroyuki,
Kubo Takashi
Publication year - 2009
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200901382
Subject(s) - delocalized electron , singlet state , intermolecular force , resonance (particle physics) , valence (chemistry) , superposition principle , electron paramagnetic resonance , unpaired electron , electron , balance (ability) , chemistry , electron delocalization , chemical physics , atomic physics , computational chemistry , physics , quantum mechanics , molecule , medicine , physical medicine and rehabilitation , excited state
Two flavors : Intra‐ and intermolecular spin–spin interactions of unpaired electrons coexist and correlate in stacks of phenalenyl‐based singlet biradicals. The electronic structure of the one‐dimensional π–π chain is best represented by the superposition of formulas A and B in terms of the resonating valence‐bond (RVB) model. Lower temperatures and higher pressures induce a resonance balance shift to the formula B .