Structural and vibrational study of 8-hydroxyquinoline-2-carboxaldehyde isonicotinoyl hydrazone – A potential metal–protein attenuating compound (MPAC) for the treatment of Alzheimer’s disease

[Display omitted] •The potential metal–protein attenuating compound INHHQ was synthesized.•Its crystal structure is described here for the first time.•DFT calculations allowed to obtain reliable theoretical vibrational frequencies.•Based on this, an attempt of total FT-IR and Raman assignment was pe...

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Bibliographic Details
Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2013-12, Vol.116, p.41-48
Main Authors: de Freitas, Leonardo Viana, da Silva, Cecilia C.P., Ellena, Javier, Costa, Luiz Antônio Sodré, Rey, Nicolás A.
Format: Article
Language:English
Subjects:
Alzheimer’s disease
DFT calculations
Isoniazid
Vibrational spectroscopy
XRD
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Summary:[Display omitted] •The potential metal–protein attenuating compound INHHQ was synthesized.•Its crystal structure is described here for the first time.•DFT calculations allowed to obtain reliable theoretical vibrational frequencies.•Based on this, an attempt of total FT-IR and Raman assignment was performed. A comprehensive structural and vibrational study of the potential metal–protein attenuating compound 8-hydroxyquinoline-2-carboxaldehyde isonicotinoyl hydrazone is reported. X-ray diffraction data, as well as FT-IR and Raman frequencies, were compared with the respective theoretical values obtained from DFT calculations. Theory agrees well with experiment. In this context, an attempt of total assignment concerning the FT-IR and Raman spectra of the title compound was performed, shedding new light on previous partial assignments published elsewhere.
ISSN:1386-1425
DOI:10.1016/j.saa.2013.06.105