Structural and vibrational characterisation of 3-amino-1-propanol a concerted SCF-MO ab initio, Raman and infrared (matrix isolation and liquid phase) spectroscopy study

Results obtained for the isolated and liquid 3-amino-1-propanol by a concer ted molecular orbital and vibrational spectroscopic approach are reported. The relative energies and both structural and Vibrational data of the diffe rent 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 interpret Raman and infrared experimental d ata. In the gaseous phase and for the molecule isolated in an Argon matrix, monomeric 3-amino-1-propanol exists as a mixture of conformers, the first and second lowest energy forms corresponding to conformers which exhibit an intramolecular OH-N hydrogen bond (forms I and II). On the other hand, in the pure liquid, where intermolecular H-bonding occurs, the monomeric unit within the aggregates assumes a conformation similar to that of the third m ost stable form found for the isolated molecule situation (form III), which is characterised by having a weak intramolecular NH-O bond. The experiment al data obtained for the pure liquid also reveals the presence of monomeric form I in this phase, a result that is in consonance with the strongly sta bilizing OH-N intramolecular hydrogen bond that is present in this conforme r. (C) 2000 Elsevier Science B.V. All rights reserved.