abstract
This work provides an answer to the urge for a more detailed and accurate knowledge of the vibrational spectrum of the widely used analgesic/antipyretic drug commonly known as paracetamol. A comprehensive spectroscopic analysis - including infrared, Raman, and inelastic neutron scattering (INS) - is combined with a computational approach which takes account for the effects of intermolecular interactions in the solid state. This allows a full reassessment of the vibrational assignments for Paracetamol, thus preventing the propagation of incorrect data analysis and misassignments already found in the literature. In particular, the vibrational modes involving the hydrogen -bonded N-H and O-H groups are correctly reallocated to bands shifted by up to 300 cm(-1) relatively to previous assignments. (C) 2017 Elsevier B.V. All rights reserved.
keywords
RAMAN-SPECTROSCOPY; FT-IR; SPECTRA; POLYMORPHISM; DYNAMICS; FORMS; COCRYSTALLIZATION; TRANSITIONS; DENSITY
subject category
Spectroscopy
authors
Amado, AM; Azevedo, C; Ribeiro-Claro, PJA
our authors
Maria Celeste Coimbra Azevedo
Senior Technician
Paulo Jorge Almeida Ribeiro Claro
Associate Professor with Aggregationacknowledgements
The authors acknowledge financial support from the Portuguese Foundation for Science and Technology - Unidade de Quimica-Fisica Molecular (UID/Multi/00070/2013). Acknowledgements are also due to the project CICECO - Aveiro Institute of Materials, POCI-01-0145-FEDER-007679 (FCT Ref. UID/CTM/50011/2013), financed by national funds through the FCT/MEC and when appropriate co-financed by FEDER under the PT2020 Partnership Agreement.