We have applied 17O NMR spectroscopy to investigate the structure of the organic peracids formed by reaction of acetic acid (AA) or lactic acid (LA) with aqueous hydrogen peroxide (HP), which are used in several “green chemistry” applications. The interpretation of the experimental spectra has been supported by ab initio calculations of the 17O chemical shifts for several possible species, using a continuum representation of the solvent. The combined use of these tools has also allowed us to discuss the decomposition mechanism of LA/HP solutions. The calculated electric field gradients for water, HP, and CO2 (a decomposition product of LA) correlate well with the experimental 17O line widths.
Organic Peracids: A Structural Puzzle for 17O NMR and Ab InitioChemical Shift Calculations
CASTIGLIONE, FRANCA;BAGGIOLI, ALBERTO;CITTERIO, ATTILIO;MELE, ANDREA;RAOS, GUIDO
2012-01-01
Abstract
We have applied 17O NMR spectroscopy to investigate the structure of the organic peracids formed by reaction of acetic acid (AA) or lactic acid (LA) with aqueous hydrogen peroxide (HP), which are used in several “green chemistry” applications. The interpretation of the experimental spectra has been supported by ab initio calculations of the 17O chemical shifts for several possible species, using a continuum representation of the solvent. The combined use of these tools has also allowed us to discuss the decomposition mechanism of LA/HP solutions. The calculated electric field gradients for water, HP, and CO2 (a decomposition product of LA) correlate well with the experimental 17O line widths.| File | Dimensione | Formato | |
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CastiglioneEtAl-PeroxNMR-jp210679y-res.pdf
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