%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 }