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Low Temperature Infrared Spectroscopy Study of Pyrazinamide: From the Isolated ...
Borba, Ana; Albrecht, Merwe; Gómez-Zavaglia, Andrea; Suhm, Martin A.; Fausto, RuiA structural and spectroscopic analysis of the anti-tuberculosis drug pyrazinamide (PZA) was carried out. The PZA molecule was predicted theoretically to possess two conformers differing by internal rotation around the C−C(═O) bond, with the E conformer (Cs symmetry point group; N−C−C═O dihedral: 180°) being ca. 30 kJ mol−1 more stable than the Z form (C1 point group; N−C−C═O dihedral: ca. ± 42°). In consonance...
Dimer formation in nicotinamide and picolinamide in the gas and condensed phase...
Borba, Ana; Albrecht, Merwe; Gómez-Zavaglia, Andrea; Lapinski, Leszek; Nowak, Maciej J.; Suhm, Martin A.; Fausto, RuiAggregation of nicotinamide (3-pyridine-carboxamide; NA) and picolinamide (2-pyridine-carboxamide; PA) has been investigated by matrix-isolation, supersonic jet and neat solid state infrared spectroscopy, complemented by DFT(B3LYP)/6-311++G(d,p) calculations. For both compounds, the most stable dimeric structure was shown to be the centrosymmetric dimer where two monomers in their most stable forms establish tw...
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