Indo study of the angular dependences of isotropic hyperfine interaction constants in the model conformations of the nitrobenzene radical anion

Indo study of the angular dependences of isotropic hyperfine interaction constants in the model conformations of the nitrobenzene radical anion Научная публикация

Журнал

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Вых. Данные

Год: 2000, Том: 41, Номер: 3, Страницы: 368-377 Страниц : 10 DOI: 10.1007/BF02741993

Авторы

Starichenko VF , Shundrin LA , Shchegoleva LN , Shteingarts VD

Организации

1	(Данные Web of science) Russian Acad Sci, Siberian Branch, NN Vorozhtsov Novosibirsk Inst Organ Chem, Novosibirsk, Russia

The UHF/INDO calculations of the model conformations of the nitrobenzene radical anion show that rotation of the nitro group relative to the plane of the benzene ring, is accompanied by a pyramidal distortion of the group caused by the pseudo-Jahn-Teller effect (vibronic interaction between the ground pi and totally symmetric lowest excited sigma states). The angular dependences of the N-14, C-13 H-1, and O-17 isotropic hyperfine interaction constants are analyzed Experimental ESR data are interpreted for the radical anions of nitrobenzene derivatives with ortho-alkyl groups.

Starichenko V. , Shundrin L. , Shchegoleva L. , Shteingarts V.
Indo study of the angular dependences of isotropic hyperfine interaction constants in the model conformations of the nitrobenzene radical anion
Journal of Structural Chemistry. 2000. V.41. N3. P.368-377. DOI: 10.1007/BF02741993 WOS Scopus

Опубликована в печати:

1 мая 2000 г.

Web of science	WOS:000165977600003
Scopus	2-s2.0-0034561117
OpenAlex	W2009707634