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.
%0 Journal Article
%1 WOS:000293214900023
%A Shelton, William A
%A Apra, Edoardo
%A Sumpter, Bobby G
%A Saraiva-Souza, Aldilene
%A Filho, Antonio G Souza
%A Nero, Jordan Del
%A Meunier, Vincent
%C RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS
%D 2011
%I ELSEVIER
%J CHEMICAL PHYSICS LETTERS
%K imported
%N 4-6
%P 294-298
%R 10.1016/j.cplett.2011.06.028
%T Theory of zwitterionic molecular-based organic magnets
%V 511
%X 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.
@article{WOS:000293214900023,
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.},
added-at = {2022-05-23T20:00:14.000+0200},
address = {RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS},
author = {Shelton, William A and Apra, Edoardo and Sumpter, Bobby G and Saraiva-Souza, Aldilene and Filho, Antonio G Souza and Nero, Jordan Del and Meunier, Vincent},
biburl = {https://www.bibsonomy.org/bibtex/21a172bbbd501828a5c8bff7cc0474ccc/ppgfis_ufc_br},
doi = {10.1016/j.cplett.2011.06.028},
interhash = {a44c8bcb56ab9560526d981326eee4e8},
intrahash = {1a172bbbd501828a5c8bff7cc0474ccc},
issn = {0009-2614},
journal = {CHEMICAL PHYSICS LETTERS},
keywords = {imported},
number = {4-6},
pages = {294-298},
publisher = {ELSEVIER},
pubstate = {published},
timestamp = {2022-05-23T20:00:14.000+0200},
title = {Theory of zwitterionic molecular-based organic magnets},
tppubtype = {article},
volume = 511,
year = 2011
}