title: Organic peracids: a structural puzzle for 17O NMR and ab initio chemical shift calculations.
abstract: We have applied (17)O 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 (17)O 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 CO(2) (a decomposition product of LA) correlate well with the experimental (17)O line widths.
authors.affiliation: Dipartimento di Chimica, Materiali e Ingegneria Chimica G. Natta, Politecnico di Milano, Via L. Mancinelli 7, 20131 Milano, Italy.
authors.forename: Franca
authors.initials: F
authors.lastname: Castiglione
authors.forename: Alberto
authors.initials: A
authors.lastname: Baggioli
authors.forename: Attilio
authors.initials: A
authors.lastname: Citterio
authors.forename: Andrea
authors.initials: A
authors.lastname: Mele
authors.forename: Guido
authors.initials: G
authors.lastname: Raos
mesh_terms: D019342:Acetic Acid / Q000737:chemistry; D002245:Carbon Dioxide; D006861:Hydrogen Peroxide / Q000737:chemistry*; D019344:Lactic Acid / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D010103:Oxygen Isotopes; D014867:Water
chemical_list: D010103:Oxygen Isotopes; D014867:Water; D002245:Carbon Dioxide; D019344:Lactic Acid; D006861:Hydrogen Peroxide; D019342:Acetic Acid