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Conformational and solvent effects in structural and spectroscopic properties of 2-hydroxyethyl methacrylate and acrylic acid

Irene Vettori,Marina Macchiagodena,Marco Pagliai,Gavino Bassu,Emiliano Fratini,Piero Baglioni

Journal of Molecular Liquids（2022）

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Abstract
•2-Hydroxyethyl methacrylate (HEMA) and acrylic acid (AA) were investigated through MD simulations and DFT calculations.•Properties derived from simulations were compared to experimental electronic and vibrational spectra.•Different solvation models were used in theoretical spectra calculation.
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Key words
2-hydroxyethyl methacrylate,Acrylic acid,Molecular dynamics simulations,Conformers,Spectroscopic properties,DFT calculations
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