Interaction of SO2 with molecular and ionic species: Raman spectroscopy and theoretical calculations / Interação de SO2 com espécies iônicas e moleculares: espectrocopia raman e cálculos teóricos

AUTOR(ES)

Rômulo Augusto Ando

DATA DE PUBLICAÇÃO

2009

RESUMO

In the present work molecular systems bearing the sulfur dioxide (SO2) as an electron acceptor species and several electron donor species as amines (aliphatic and aromatic), inorganic complexes and ionic liquids were investigated. Such complexes are commonly known as donor-acceptor complexes, and in particular, in the case of SO2 complexes are characterized by low binding energies when compared with the majority of charge transfer (CT) complexes. The vibrational characterization of the SO2 complexes, as well as of the intermolecular charge transfer (CT) process and of their stabilities are the main subjects of this work, and for such, electronic spectroscopy (UV-Vis), vibrational spectroscopy (Raman and infrared), quantum chemical (DFT) calculations and molecular dynamics (MD) simulations were used. In the case of complexes formed by amines and SO2 it was observed that besides the amine basicities, the steric effect plays a crucial role in their stabilities. In the case of aromatic amines, colored complexes were formed allowing the resonance Raman study. The use of Raman spectroscopy in the characterization of an inorganic complex (SO2 sensor) indicates the potential use of the resonance Raman effect for SO2 monitoring. In the case of the interaction between SO2 and ionic liquids it was observed the great capability of ionic liquids as SO2 absorbers, and the consequent change in the physical-chemical properties of these liquids, what opens the possibility, in addition to its potential use in the environmental context, for tuning the ionic liquids properties via the controlled addition of SO2.

ASSUNTO(S)

raman spectroscopy sensor de so2 molecular dynamics electrochemistry líquidos iônicos ionic liquids química verde green chemistry raman ressonante espectroscopia raman transferência de carga charge transfer electrochemistry dinâmica molecular eletroquímica físico-química resonance raman so2 sensor

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