Pulse EPR and ENDOR study of 1,2,3-benzodithiazolyl, 2,1,3-benzothiaselenazolyl and 1,2,3-benzodiselenazolyl radicals

Pulse EPR and ENDOR study of 1,2,3-benzodithiazolyl, 2,1,3-benzothiaselenazolyl and 1,2,3-benzodiselenazolyl radicals Full article

Journal

Physical Chemistry Chemical Physics
ISSN: 1463-9076 , E-ISSN: 1463-9084

Output data

Year: 2011, Volume: 13, Number: 9, Pages: 3873-3880 Pages count : 8 DOI: 10.1039/c0cp02051f

Authors

Pivtsov Andrey V. ³ , Kulik Leonid V. ³ , Makarov Alexander Yu. ¹ , Blockhuys Frank ²

Affiliations

1	(Данные Web of science) Russian Acad Sci, Inst Organ Chem, Siberian Branch, Novosibirsk 630090, Russia
2	(Данные Web of science) Univ Antwerp, Dept Chem, B-2610 Antwerp, Belgium
3	(Данные Web of science) Russian Acad Sci, Inst Chem Kinet & Combust, Siberian Branch, Novosibirsk 630090, Russia

1,2,3-Benzodithiazolyl, 2,1,3-benzothiaselenazolyl and 1,2,3-benzodiselenazolyl radicals were generated by the reduction of the corresponding cations and investigated by pulse EPR and ENDOR in frozen CHCl3 solutions at 30 and 80 K. These methods, in combination with density functional theory calculations, were used to study the magnetic parameters of the radicals, namely the principal values of the nitrogen and proton hyperfine interactions and g-tensors. The spin density distribution was shown to be nearly the same for all investigated radicals and, therefore, replacement of sulfur by selenium leads to a limited perturbation of the radicals' electronic structure. A high anisotropy of the g-tensors was found for the selenium-containing radicals.

Pivtsov A.V. , Kulik L.V. , Makarov A.Y. , Blockhuys F.
Pulse EPR and ENDOR study of 1,2,3-benzodithiazolyl, 2,1,3-benzothiaselenazolyl and 1,2,3-benzodiselenazolyl radicals
Physical Chemistry Chemical Physics. 2011. V.13. N9. P.3873-3880. DOI: 10.1039/c0cp02051f WOS Scopus РИНЦ

Web of science	WOS:000287411700035
Scopus	2-s2.0-79952404354
Elibrary	16732796
OpenAlex	W1968486630