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Infrared spectroscopy of O?- and OH- in water clusters: evidence for fast interconversion between O?- and OH?OH.

ABSTRACT: We present infrared multiple photon dissociation (IRMPD) spectra of (H2O)nO?- and (H2O)nOH- cluster ensembles for n[combining macron] ? 8 and 47 in the range of 2400-4000 cm-1. Both hydrated ions exhibit the same spectral features, in good agreement with theoretical calculations. Decomposition of the calculated spectra shows that bands originating from H2OO?- and H2OOH- interactions span almost the whole spectral region of interest. Experimentally, evaporation of OH? is observed to a small extent, which requires interconversion of (H2O)nO?- into (H2O)n-1OH?OH-, with subsequent H2O evaporation preferred over OH? evaporation. The modeling shows that (H2O)nO?- and (H2O)n-1OH?OH- cannot be distinguished by IRMPD spectroscopy.

SUBMITTER: Lengyel J

PROVIDER: S-EPMC7100789 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature

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Infrared spectroscopy of O˙- and OH- in water clusters: evidence for fast interconversion between O˙- and OH˙OH.

Lengyel Jozef J Ončák Milan M Herburger Andreas A van der Linde Christian C Beyer Martin K MK

Physical chemistry chemical physics : PCCP 20170901 37

We present infrared multiple photon dissociation (IRMPD) spectra of (H2O)nO˙- and (H2O)nOH- cluster ensembles for n[combining macron] ≈ 8 and 47 in the range of 2400-4000 cm-1. Both hydrated ions exhibit the same spectral features, in good agreement with theoretical calculations. Decomposition of the calculated spectra shows that bands originating from H2OO˙- and H2OOH- intera ...[more]

PMID: 28891582

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Project description:The interaction of water with polymers is an intensively studied topic. Vibrational spectroscopy techniques, mid-infrared (MIR) and Raman, were often used to investigate the properties of water-polymer systems. On the other hand, relatively little attention has been given to the potential of using near-infrared (NIR) spectroscopy (12,500-4000 cm-1; 800-2500 nm) for exploring this problem. NIR spectroscopy delivers exclusive opportunities for the investigation of molecular structure and interactions. This technique derives information from overtones and combination bands, which provide unique insights into molecular interactions. It is also very well suited for the investigation of aqueous systems, as both the bands of water and the polymer can be reliably acquired in a range of concentrations in a more straightforward manner than it is possible with MIR spectroscopy. In this study, we applied NIR spectroscopy to investigate interactions of water with polymers of varying hydrophobicity: polytetrafluoroethylene (PTFE), polypropylene (PP), polystyrene (PS), polyvinylchloride (PVC), polyoxymethylene (POM), polyamide 6 (PA), lignin (Lig), chitin (Chi) and cellulose (Cell). Polymer-water mixtures in the concentration range of water between 1-10%(w/w) were investigated. Spectra analysis and interpretation were performed with the use of difference spectroscopy, Principal Component Analysis (PCA), Median Linkage Clustering (MLC), Partial Least Squares Regression (PLSR), Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) and Two-Dimensional Correlation Spectroscopy (2D-COS). Additionally, from the obtained data, aquagrams were constructed and interpreted with aid of the conclusions drawn from the conventional approaches. We deepened insights into the problem of water bands obscuring compound-specific signals in the NIR spectrum, which is often a limiting factor in analytical applications. The study unveiled clearly visible trends in NIR spectra associated with the chemical nature of the polymer and its increasing hydrophilicity. We demonstrated that changes in the NIR spectrum of water are manifested even in the case of interaction with highly hydrophobic polymers (e.g., PTFE). Furthermore, the unveiled spectral patterns of water in the presence of different polymers were found to be dissimilar between the two major water bands in NIR spectrum (νs + νas and νas + δ).

Dataset Information

Infrared spectroscopy of O?- and OH- in water clusters: evidence for fast interconversion between O?- and OH?OH.

Publications

Infrared spectroscopy of O˙<sup>-</sup> and OH<sup>-</sup> in water clusters: evidence for fast interconversion between O˙<sup>-</sup> and OH˙OH.

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