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Optical and vibrational properties of phosphorylcholine-based contact lenses—Experimental and theoretical investigations.pdf

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Optical and vibrational properties of phosphorylcholine-based contact lenses—Experimental and theoretical investigations.pdf

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 176 (2017) 83–90 Contents lists available at ScienceDirect Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy journal homepage: /locate/saa Optical and vibrational properties of phosphorylcholine-based contact lenses—Experimental and theoretical investigations Katarzyna Filipecka a, Rafa? Miedziński a, Maciej Sitarz b, Jacek Filipecki a, Ma?gorzata Makowska-Janusik a,? a Institute of Physics, Faculty of Mathematics and Natural Science, Jan Dlugosz University, Al. Armii Krajowej 13/15, 42-200 Czestochowa, Poland b Faculty of Materials Science and Ceramics, AGH University of Science and Technology, Al. Mickiewicza 30, 30-059 Cracow, Poland article info Article history: Received 29 August 2016 Received in revised form 14 December 2016 Accepted 4 January 2017 Available online 5 January 2017 Keywords: Contact lenses Raman IR UV–vis spectra Density functional theory Oma?lcon abstract The Raman, MIR and UV–vis spectroscopy have been used to characterize Oma?lcon A material constructing the one of the Proclear family contact lenses. The Oma?lcon A is hydrogel material composed of 2-hydroxyethyl methacrylate (HEMA) and 2-methacryloyloxyethyl phosphorylcholine (PC) polymers crosslinked with ethyleneglycol dimethacrylate (EGDMA). Vibrational and electronic properties of the Oma?lcon A material were also investigated by quantum chemical calculations. Experimentally obtained Raman, MIR and optical spectra were compared to the theoretical ones calculated applying RHF and DFT methodology. The quantum chemical calculations were performed for isolated monomers of lenses compounds as well as for their dimers and trimers to elucidate the effect of Oma?lcon A polymerization and the role of an individual components. ? 2017 Elsevier B.V. All rights reserved. 1. Introduction The number of people wearing contact lenses increases every year. Contact lenses are used for the therapeutic as well as for cosmeti