Coupled-cluster calculations are used to compute the energy ofconversion between the neutral and the zwitterionic forms of bcarboline.The stability of the different species is discussed interms of charge separation and aromatic character, which is relatedto magnetic criteria. By means of a linear response formalismthe vertical excitation energies and oscillator strengths of thelowest singlet states of both structures as well as of the cationicspecies are determined. General agreement of the relative positionand intensity of the different peaks with experimental datais achieved, but the overall spectra are slightly displaced becauseof solvent effects.
Electronic structure of the ground and excited states of β-carboline / V., PEREZ MONDEJAR; I., GARCIA CUESTA; Lazzeretti, Paolo; J., SANCHEZ MARIN; A., SANCHEZ DE MERAS. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - STAMPA. - 9:(2008), pp. 896-901. [10.1002/cphc.200700750]
Electronic structure of the ground and excited states of β-carboline
LAZZERETTI, Paolo;
2008
Abstract
Coupled-cluster calculations are used to compute the energy ofconversion between the neutral and the zwitterionic forms of bcarboline.The stability of the different species is discussed interms of charge separation and aromatic character, which is relatedto magnetic criteria. By means of a linear response formalismthe vertical excitation energies and oscillator strengths of thelowest singlet states of both structures as well as of the cationicspecies are determined. General agreement of the relative positionand intensity of the different peaks with experimental datais achieved, but the overall spectra are slightly displaced becauseof solvent effects.
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