Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study
authors Ribeiro-Claro, PJA; Vaz, PD; Nolasco, MM; Amado, AM
nationality International
journal SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
author keywords Quantum chemical calculations; Periodic calculations; CASTEP; Vibrational assignments; Hydrogen bonding
keywords DENSITY-FUNCTIONAL THEORY; PROCESS ANALYTICAL TECHNOLOGY; MOLECULAR-STRUCTURE; PSEUDOPOLYMORPHIC TRANSITIONS; TERAHERTZ SPECTROSCOPY; DYNAMICAL PROPERTIES; INFRARED-SPECTRA; AB-INITIO; FT-RAMAN; POLYMORPHISM
abstract This work presents a comprehensive spectroscopic analysis of crystalline isoniazid, one of the main drugs in tuberculosis chemotherapy, using a blend of spectroscopic and computational methods. Mid-and far-infrared, Raman, and inelastic neutron scattering spectroscopies, with contribution of isotopic substitution are combined with discrete and periodic DFT quantum chemical calculations. This combined approach successfully reproduces the whole spectral range, allowing a sound assignment of all the vibrational bands. Previous misassignments have been corrected and several spectral features of isoniazid crystal are reported for the first time. Virtues and limitations of the computational approach (periodic and discrete) are also discussed in light of the present state-of-the-art in the field. (C) 2018 Elsevier B.V. All rights reserved.
publisher PERGAMON-ELSEVIER SCIENCE LTD
issn 1386-1425
year published 2018
volume 204
beginning page 452
ending page 459
digital object identifier (doi) 10.1016/j.saa.2018.06.073
web of science category Spectroscopy
subject category Spectroscopy
unique article identifier WOS:000442063000059
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journal impact factor 2.880
5 year journal impact factor 2.571
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