DFT study of nitroxide radicals: explici
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Larissa N. Ikryannikova; Leila Yu. Ustynyuk; Alexander N. Tikhonov
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Article
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2010
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John Wiley and Sons
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English
โ 461 KB
An explicit DFT modeling of water surroundings on the electron paramagnetic resonance properties of 4-amino-2,2,6,6-tetramethyl-piperidine-N-oxyl (TA) has been performed. A stepwise hydration of TA is accompanied with certain changes in geometrical parameters (bond lengths and angles) and redistribu