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Low temperature polymorphism in 3-amino-1-propanol
Cacela, C.; Baudot, A.; Duarte, M. L.; Matos-Beja, A. M.; Silva, M. Ramos; Paixão, J. A.; Fausto, R.3-Amino-1-propanol (3AP) was investigated by differential scanning calorimetry, and low temperature powder X-ray diffraction and Raman spectroscopy. Within the range of temperatures studied (-150-25 °C), 3AP was found to be able to crystallize in two monotropic polymorphs. Fast cooling rates produce an amorphous state that, on heating, crystallizes into the metastable polymorph. At higher temperatures, this met...
Vibrational analysis and structural implications of H-bonding in isolated and a...
Fausto, R.; Cacela, C.; Duarte, M. L.Isolated 2-amino-1-propanol (2AP) was studied by matrix-isolation infrared spectroscopy (MI-IR) in Ar and Kr and ab initio 6-31G* calculations undertaken at the HF-SCF and MP2 levels of theory. For the first time, five different conformational states of 2AP could be experimentally observed, which could be correlated with the most stable forms predicted by the calculations. The first and second lowest energy for...
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