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An extensive computational study of thiophene-2-aldehyde conformers syn and anti has been carried out using density functional (DFT). From these calculations, B3LYP/6-31G(d) has been chosen as it produces results remarkably close in comparison with experimental ones, with less demanding computational time. Data obtained from DFT computation were used to perform a normal coordinate analysis to complement...
The medium and far IR spectra of the title compounds are discussed and related to the molecular structure. The spectral analysis is supported by a normal coordinate treatment based on a simplified molecular model. Bands near 375 and 290 cm -1 are assigned to the Co-O and Co-N stretching vibrations, respectively; the corresponding force constants are estimated to be 1.11 and 0.72 mdyn...
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