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Infrared Spectroscopy and Photochemistry of Anthracoronene in Cosmic Water Ice.

ABSTRACT: We present a laboratory study of the polycyclic aromatic hydrocarbon (PAH) anthracoronene (AntCor, C₃₆H₁₈) in simulated interstellar ices in order to determine its possible contribution to the broad infrared absorption bands in the 5-8 μm wavelength interval. The Fourier transform infrared (FTIR) spectrum of AntCor, codeposited with water ice, was collected. The FTIR spectrum of the sample irradiated with ultraviolet photons was also collected. Unirradiated and UV-irradiated AntCor embedded in water ice have not been studied before; therefore, the molecule's band positions and intensities were compared to published data on AntCor in an argon matrix and theoretical calculations (DFT), as well as the published results of its parent molecules, coronene and anthracene, in water ice. The experimental band strengths for unirradiated AntCor exhibit variability as a function of PAH:H₂O concentration, with two distinct groupings of band intensities. AntCor clustering occurs for all concentrations and has a significant effect on PAH degradation rates and photoproduct variability. Near-IR spectra of irradiated AntCor samples show that AntCor⁺ production increases as the concentration of AntCor in water ice decreases. Photoproduct bands are assigned to AntCor⁺, cationic alcohols, protonated AntCor, and ketones. We report the rate constants of the photoproduct production for the 1:1280 AntCor:H₂O concentration. CO₂ production from AntCor is much less than what was previously reported for Ant and Cor and exhibits two distinct regimes as a function of AntCor:H₂O concentration. The contribution of AntCor photoproducts to astronomical spectra can be estimated by comparison with the observed intensities in the 7.4-8.0 μm range.

SUBMITTER: Korsmeyer JM

PROVIDER: S-EPMC8785219 | biostudies-literature |

REPOSITORIES: biostudies-literature

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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).

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Infrared Spectroscopy and Photochemistry of Anthracoronene in Cosmic Water Ice.

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