A DFT study of the interaction of aspirin, paracetamol and caffeine with one water molecule

We have studied the interaction of water with three important analgesics, aspirin, paracetamol and caffeine using DFT calculations and FTIR-ATR spectroscopy. In our study, water is used as a probe molecule to reveal the various H-bonding sites on the electrostatic potential energy surface of the ana...

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Detalles Bibliográficos
Autor principal: Zeinalipour-Yazdi, Constantinos D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2022
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9439270/
https://www.ncbi.nlm.nih.gov/pubmed/36056215
http://dx.doi.org/10.1007/s00894-022-05258-w

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9439270/
https://www.ncbi.nlm.nih.gov/pubmed/36056215
http://dx.doi.org/10.1007/s00894-022-05258-w

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