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dc.contributor.authorCacela, Constança-
dc.contributor.authorDuarte, M. L.-
dc.contributor.authorFausto, Rui-
dc.identifier.citationSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 56:6 (2000) 1051-1064en_US
dc.description.abstractResults 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 interpret Raman and infrared experimental data. 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 most stable form found for the isolated molecule situation (form III), which is characterised by having a weak intramolecular NH---O bond. The experimental 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 stabilizing OH---N intramolecular hydrogen bond that is present in this conformer.en_US
dc.subjectIntra and intermolecular hydrogen bondingen_US
dc.subjectInfrared and Raman spectraen_US
dc.subjectMatrix isolationen_US
dc.subjectMP2 6-31G* ab initio calculationsen_US
dc.titleStructural and vibrational characterisation of 3-amino-1-propanol a concerted SCF-MO ab initio, Raman and infrared (matrix isolation and liquid phase) spectroscopy studyen_US
item.fulltextCom Texto completo-
item.grantfulltextopen- de Ciências e Tecnologia, Universidade de Coimbra- de Coimbra- Chemistry Center-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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