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| - Density Functional Theory (DFT) Calculations of the Infrared Absorption Spectra ofAcetaminophen Complexes Formed with Ethanol and Acetone Species
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| - We have investigated the infrared (IR) vibrational spectra of acetaminophen (N(4-hydroxyphenyl) acetamideor paracetamol) complexes formed with ethanol and acetone in relation to the nature of the specificintermolecular interactions involved in the stabilization of the complexes. The structures and binding energiesof the complexes have been determined using Hartree−Fock (HF) and DFT-B3PW91 procedures and differentPople's basis sets as well. The main results are presented and discussed by considering the hydroxyl (OH),amino (NH), and carbonyl (CO) chemical groups of acetaminophen interacting with the acetone or ethanolmolecules either separately or in conjunction in the complex formation. The frequency shifts and IR intensityvariations associated with the internal modes of acetaminophen (namely νOH, νNH, and νCO) as well as themost pertinent vibrational probes of ethanol (νOH) and acetone (symmetric νCO and νCCC stretching modes)interacting with acetaminophen have been analyzed. The predicted spectral changes have been criticallydiscussed in comparison with IR absorption measurements of acetaminophen dissolved as a solute in ethanolor acetone CO2 expanded solutions. It is argued that the exchange-correlation contribution taken into accountin DFT calculations is likely significant in determining the main IR spectral features of acetaminophencomplexes formed with acetone or involving hydrogen-bonded as with ethanol.
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