A qualitative study of the effect of a counterion and polar environment on the structure and spectroscopic signatures of a hydrated hydroxyl anion. Theoretical Chemistry Accounts Volume 132, Issue 5, 2013, Pages 1-9

14 сентября 2018
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Контактные данные автора публикации Vener, M.V.ab , Shenderovich, I.G.c, Rykounov, A.A.a a Quantum Chemistry Department, Mendeleev University of Chemical Technology, Miusskaya Square 9, 125047 Moscow, Russian Federation b National Research Nuclear University MEPhI, Kashirskoe sh. 31,
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Аннотация

The results of the qualitative analysis of the effect of a counterion and polar environment on the structure and spectroscopic signatures of a hydrated hydroxyl anion based on DFT/M06-2X calculations in the polarizable cavity approximation reported in this work provide a tool to discriminate between the spectral signatures of the neutral, OH- (nH2O) B , and anionic, OH- (nH2O), solvation clusters in aqueous solutions of alkali metal (B) hydroxides. These results demonstrate also that the precisions of the available experimental data and of the double harmonic approximation are insufficient to attribute the experimental spectral signatures to any specific cluster with the certain number of involved water molecules at least for 3 ≤ n ≤ 6.
Author keywords
IR and Raman spectroscopic signatures; Quasi-symmetric, strong H-bonds; The DFT/M06-2X computations; The discrete-continuum approach
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