Journal
POLYMER SCIENCE SERIES B
Volume 64, Issue 5, Pages 765-777Publisher
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S156009042270035X
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The stability of nitroxide radicals is determined by the delocalization of electrons and steric hindrances in their molecules. This study calculated the properties of different radicals using theoretical methods and found that 2,2,10,10-tetraethyl-isoindolin-N-oxyl is the most stable radical.
Nitroxide radicals are important organic compounds, the stability of which is governed by a degree of delocalization of an unpaired electron and steric hindrances in their molecules. The most stable radicals can be identified by theoretical methods. The B3PW91/6-31G + (d, p) density functional theory calculation for the 2,2,5,5-tetramethylpyrrolidine-N-oxyl nitroxide, (2,2,6,6-tetramethylpiperidin-1-yl)oxyl, (2,2,8,8-tetramethyl-4-oxoazocan-1-yl)oxidanyl, 1,1,3,3-tetramethylisoindolin-N-oxyl nitroxide, 2,2,10,10-tetraethyl-isoindolin-N-oxyl, di-tert-buthyl nitroxide, 2,2,5,5-tetramethyl-4-phenyl-3-azahexane-N-oxyl, and N-(2-methylpropyl)-N-(1-diethyl-phosphono-2,2-dimethylpropyl)-N-oxyl nitroxide radicals has been made. The FTIR and UV-Vis vibrational frequencies have been calculated by the same method. It is shown that the shortest N-O bond length (1.2684 angstrom) is observed in the 1,1,3,3-tetramethylisoindolin-N-oxyl nitroxide radical. It has been found that the most stable of the investigated radicals is 2,2,10,10-tetraethyl-isoindolin-N-oxyl, which is indicated by the low EHOMO-LUMO value for this substance. For all the examined nitroxides, the electron density, electrostatic potential surfaces, and natural bond orbital data have been obtained. The natural bond orbital analysis has confirmed the electron density delocalization within the nitroxide radicals.
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