Conformational and vibrational reassessment of solid paracetamol
authors Amado, AM; Azevedo, C; Ribeiro-Claro, PJA
nationality International
journal SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
author keywords Paracetamol; Quantum chemical calculations; ATR FT-IR; Raman spectroscopy; Inelastic neutron scattering; Vibrational assignments; Hydrogen bonding
keywords RAMAN-SPECTROSCOPY; FT-IR; SPECTRA; POLYMORPHISM; DYNAMICS; FORMS; COCRYSTALLIZATION; TRANSITIONS; DENSITY
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.
publisher PERGAMON-ELSEVIER SCIENCE LTD
issn 1386-1425
year published 2017
volume 183
beginning page 431
ending page 438
digital object identifier (doi) 10.1016/j.saa.2017.04.076
web of science category Spectroscopy
subject category Spectroscopy
unique article identifier WOS:000403130900056
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journal impact factor 3.232
5 year journal impact factor 2.848
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