Abstract
We describe a class of organic molecular magnets based on zwitterionic
molecules (betaine derivatives) possessing donor, pi bridge, and
acceptor groups. Using extensive electronic structure calculations we
show the electronic ground-state in these systems is magnetic. In
addition, we show that the large energy differences computed for the
various magnetic states indicate a high Neel temperature. The quantum
mechanical nature of the magnetic properties originates from the
conjugated pi bridge (only p electrons) in cooperation with the
molecular donor-acceptor character. The exchange interactions between
electron spin are strong, local, and independent on the length of the pi
bridge. (C) 2011 Elsevier B. V. All rights reserved.
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