Vener, Mikhail V. and Shenderovich, Ilya G. and Rykounov, Alexey A. (2013) 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, 132 (5): 1361. ISSN 1432-881X,
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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-center dot(nH(2)O) B+, and anionic, OH-center dot(nH(2)O), 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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | HYDROGEN-BOND DYNAMICS; CONTINUUM SOLVENT CALCULATIONS; PARRINELLO MOLECULAR-DYNAMICS; AB-INITIO; PROTON-TRANSFER; VIBRATIONAL-SPECTRA; AQUEOUS-SOLUTIONS; WATER CLUSTERS; INFRARED-SPECTRA; SOLVATION SHELL; IR and Raman spectroscopic signatures; Quasi-symmetric, strong H-bonds; The DFT/M06-2X computations; The discrete-continuum approach |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Central Analytical Services |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 15 Apr 2020 13:10 |
| Last Modified: | 15 Apr 2020 13:10 |
| URI: | https://pred.uni-regensburg.de/id/eprint/16731 |
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