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Thermal study of simple amino-alcohol solutions
Baudot, Anne; Cacela, Constança; Duarte, Maria Leonor; Fausto, RuiWidely regarded as the most promising approach to long-term cryopreservation of organs for transplantation, vitrification is a process where liquid is transformed into a disordered solid state free from crystals, known as the amorphous state. The vitreous state is obtained by rapid cooling to cryogenic temperatures in the presence of antifreeze substances called cryoprotectants, such as polyalcohols, which are ...
A combined matrix-isolation infrared spectroscopy and MO study of 1-amino-2-pro...
Cacela, Constança; Fausto, Rui; Duarte, Maria LeonorVibrational spectra of 1-amino-2-propanol (1AP) isolated in argon and krypton matrices at 14 K and of the pure liquid at room temperature were recorded and interpreted on the basis of ab initio MO calculations undertaken at the HF-SCF and MP2 levels of theory. For the first time, five different conformational states of monomeric 1AP could be experimentally observed and their vibrational signatures obtained. The...
Structural and vibrational characterisation of 3-amino-1-propanol a concerted S...
Cacela, Constança; Duarte, M. L.; Fausto, RuiResults obtained for the isolated and liquid 3-amino-1-propanol by a concerted molecular orbital and vibrational spectroscopic approach are reported. The relative energies and both structural and vibrational data of the different conformers of the studied compound were calculated using the extended 6-31G* basis set both at the HF-SCF and MP2 ab initio levels of theory and the theoretical results used to interpr...
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