Abstract: The thermodynamic activation parameters of hindered rotation of the CF3 group in the 4-nitrophenyltrifluoromethylsulfone radical anion in DMF were determined from the temperature dependence of the EPR line widths and spin density distributions calculated by the U-B3LYP method in the 6-31+G* basis set. In the range 293 > T > 199 K, the activation energy of hindered rotation E (F) depends on the temperature and changes in the range 9.67 < E (F) < 18.95 kJ center dot mol(-1); the changes in the activation enthalpy and entropy are 7.23 < Delta H (not equal) < 17.30 kJ center dot mol(-1) and -53.45 < Delta S (not equal) < -11.37 J center dot(mol center dot K)(-1), respectively. Based on the suggested method for evaluating the inner product of the g tensor and the tensor of anisotropic hfi with the N-14 nucleus for nitrobenzene radical anions in the liquid state we calculated the correlation time and determined the activation energy of rotational diffusion of the 4-nitrophenyltrifluoromethylsulfone radical anion in DMF, E (r) = 20.175 +/- 0.54 kJ center dot mol(-1).

Cite: Shundrin L.A. , Polenov E.A.
Thermodynamic activation parameters of hindered rotation of the CF3 group in the 4-nitrophenyltrifluoromethylsulfone radical anion in DMF
Journal of Structural Chemistry. 2009. V.50. N2. P.251-259. DOI: 10.1007/s10947-009-0036-9 WOS Scopus РИНЦ

ArticleLinkType.TRANSLATED_TO_ORIGINAL: Шундрин Л.А. , Поленов Е.А.
Термодинамические активационные параметры заторможенного вращения cf3-группы в анион-радикале 4-нитрофенилтрифторметил-сульфона в дмфа
Журнал структурной химии (J STRUCT CHEM+). 2009. Т.50. №2. С.267-274. РИНЦ

Dates:

Published print:	Apr 1, 2009
Published online:	May 15, 2009

Identifiers:

Web of science	WOS:000266091800008
Scopus	2-s2.0-65649154653
Elibrary	18095160
OpenAlex	W2067472808

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