期刊
POLYHEDRON
卷 72, 期 -, 页码 43-49出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.poly.2014.01.027
关键词
Radical anions; Sulfur-nitrogen heterocycles; X-ray diffraction; EPR spectroscopy; OFT calculations; Cyclic voltammetry; Magnetic properties
资金
- Presidium of the Russian Academy of Sciences [8.14]
- Russian Foundation for Basic Research [10-03-00735, 12-03-31759, 13-01-01088, 12-03-31534]
- Siberian Branch of the Russian Academy of Sciences [13, 105]
- Deutsche Forschungsgemeinschaft [436 RUS 113/967/0-1 R]
- Royal Society (RS) [2010/R3]
- Leverhulme Trust [IN-2012-094]
- Ministry of Education and Science of the Russian Federation [171, 8456, 14.132.21.1471]
(6H-1,2,3-Benzodithiazol-6-ylidene)malononitrile (4) was electrochemically and chemically reduced with tetrakis(dimethylamino)ethylene (TDAE) and CrTo1(2) into the title radical anion (5). The electrochemically generated 5 and its salts [TDAE](2+)[5](2) (7) and [CrTol(2)]* [5] (8) were characterized by solution EPR in combination with UV-Vis spectroscopy. Salts 7 and 8 were isolated and characterized by elemental analysis and solid-state EPR, and 8 by magnetic measurements in the temperature range 2-300 K. The value of the effective magnetic moment of the salt 8 at 300 K, mu eff = 1.64 (mu B), indicates n-dimerization of 5 in the solid state. For the molar magnetic susceptibility x of 8, the temperature dependences of xT and 1/ x in the range 2-300 K can be approximated by the Curie-Weiss law with the Curie-Weiss constant C and temperature 1', equal to 0.33 0.01 cm3 K mo1-1 and -1.0 0.1 K, respectively. In the mean-field approximation, the effective value of the exchange interaction of [CrTol(2)]C with its neighboring cations can be estimated as 41= -1.4 cm-1. All the experimental results were supported by DFT calculations. (C) 2014 Elsevier Ltd. All rights reserved.
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