PYRAMIDAL DISTORTION OF THE NO2 GROUP IN THE RADICAL ANION OF 2,4,6-TRIMETHOXYNITROBENZENE

PYRAMIDAL DISTORTION OF THE NO2 GROUP IN THE RADICAL ANION OF 2,4,6-TRIMETHOXYNITROBENZENE Full article

Journal

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

Output data

Year: 2013, Volume: 54, Pages: S97-S101 Pages count : DOI: 10.1134/S0022476613070081

Tags

radical anions; hyperfine coupling; structural distortions; nitrobenzene; nitro group

Authors

Shundrin L.A. ¹

Affiliations

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

Electrochemical reduction in DMF is used to produce the radical anion of 2,4,6-trimethoxynitrobenzene with an EPR spectrum that shows hyperfine splitting for N-15 nuclei of the nitro group and C-13 nuclei of the benzene ring given the natural abundance of the isotopes. According to UB3LYP/6-31+G* quantum chemical calculations considering solvation in the PCM model, the nitro group in the equilibrium conformation of the RA of 2,4,6-trimethoxynitrobenzene is rotated relative to the benzene ring plane by an angle close to 90 degrees and has a pyramidal structure. The calculated isotropic hyperfine coupling constants for this conformation are closest to the experimental results.

Shundrin L.A.
PYRAMIDAL DISTORTION OF THE NO2 GROUP IN THE RADICAL ANION OF 2,4,6-TRIMETHOXYNITROBENZENE
Journal of Structural Chemistry. 2013. V.54. P.S97-S101. DOI: 10.1134/S0022476613070081 WOS Scopus РИНЦ

Шундрин Л.А.
Пирамидальное искажение группы no 2 в анион-радикале 2,4,6-триметоксинитробензола
Журнал структурной химии (J STRUCT CHEM+). 2013. Т.54. №S1. С.99-103. РИНЦ

Published print:	Sep 1, 2013
Published online:	Oct 11, 2013

Web of science	WOS:000325621000008
Scopus	2-s2.0-84902440922
Elibrary	23975637
OpenAlex	W1992175731