Out-of-plane distortions of chlorinated nitrobenzene radical anions

Out-of-plane distortions of chlorinated nitrobenzene radical anions Научная публикация

Журнал

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

Вых. Данные

Год: 2000, Том: 41, Номер: 5, Страницы: 778-789 Страниц : 12 DOI: 10.1023/A:1004854017507

Авторы

Starichenko VF ¹ , Shundrin LA ¹ , Shchegoleva LN ¹ , Shteingartz VD ¹

Организации

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

According to UHF/INDO calculations of the model conformations of the chlorinated nitrobenzene radical anions, the rotation of the nitro group relative to the plane of the benzene ring is accompanied by its pyramidal deformation caused by the pseudo-Jahn-Teller effect. The degree of the structural distortions of the chlorinated nitrobenzene radical anions depends on the arrangement of the chlorine atoms in the benzene ring and on the solvent, increasing from DMF to its mixtures with water. The isotropic hyperfine coupling constants and their dependence on the water content in a binary mixture of solvents are interpreted for a number of chlorinated nitrobenzene radical anions.

Starichenko V. , Shundrin L. , Shchegoleva L. , Shteingartz V.
Out-of-plane distortions of chlorinated nitrobenzene radical anions
Journal of Structural Chemistry. 2000. V.41. N5. P.778-789. DOI: 10.1023/A:1004854017507 WOS Scopus РИНЦ

Web of science	WOS:000167692000008
Scopus	2-s2.0-0034560772
РИНЦ	43190308
OpenAlex	W4239370218