resumo
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.
palavras-chave
DENSITY-FUNCTIONAL THEORY; PROCESS ANALYTICAL TECHNOLOGY; MOLECULAR-STRUCTURE; PSEUDOPOLYMORPHIC TRANSITIONS; TERAHERTZ SPECTROSCOPY; DYNAMICAL PROPERTIES; INFRARED-SPECTRA; AB-INITIO; FT-RAMAN; POLYMORPHISM
categoria
Spectroscopy
autores
Ribeiro-Claro, PJA; Vaz, PD; Nolasco, MM; Amado, AM
nossos autores
Mariela Martins Nolasco
Investigador Auxiliar
Paulo Ribeiro-Claro
Professor Associado com Agregação
Pedro Miguel Duarte Vaz
ColaboradorProjectos
CICECO - Aveiro Institute of Materials (UID/CTM/50011/2013)
Projeto de Investigação Exploratória: Mariela Nolasco (IF/01468/2015)
agradecimentos
The authors acknowledge financial support from the Portuguese Foundation for Science and Technology - Unidade de Quimica-Fisica Molecular (UID/Multi/00070/2013) and project CICECO - Aveiro Institute of Materials, POCI-01-0145-FEDER-007679 (UID/CTM/50011/2013) - financed by national funds through the FCT/MEC and when appropriate co-financed by FEDER under the PT2020 Partnership Agreement. Acknowledgements are also due to the STFC Rutherford Appleton Laboratory, in particular to Jeff Armstrong, for recording the INS spectrum. CASTEP calculations were made possible due to the computing resources provided by STFC Scientific Computing Department's SCARF cluster.; M. Nolasco also acknowledge FCT for the researcher contract under the program IF 2015, IF/01468/2015.