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Conformational Space and Vibrational Spectra of Methyl 4-Chloro-5-phenyl-1,3-ox...
Lopes, Susy; Nunes, Cláudio M.; Gómez-Zavaglia, Andrea; Melo, Teresa M. V. D. Pinho e; Fausto, RuiMethyl 4-chloro-5-phenyl-1,3-oxazole-2-carboxylate (MCPOC) has been synthesized and isolated in cryogenic matrices (argon and xenon). FTIR spectroscopy studies on the matrix isolated compound, supported by DFT(B3LYP)/6-311++G(d,p) calculations, allow for the identification of two low-energy conformers (I and II) of the molecule, which differ from each other in the orientation of the ester group relative to the ...
Molecular Structure, Infrared Spectra, and Photochemistry of Isoniazid under Cr...
Borba, Ana; Gómez-Zavaglia, Andrea; Fausto, RuiIn this study, the structure, spectroscopy, and photochemistry of isoniazid (C6H7N3O, INH) were studied by low-temperature infrared spectroscopy and quantum chemistry calculations. According to DFT(B3LYP)/6-311++G(d,p) calculations, 12 minima were found on the potential energy surface of the molecule, corresponding to two cis conformers about the O═C−N−N axis (C1, C2) and one form trans about this axis (T), all...
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...
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