Estudo teórico da cloro ftalocianina de alumínio por PM6 e DFT
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Data
2014-11-28
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Universidade Federal de Goiás
Resumo
The molecular structure of chloro-aluminum phthalocyanine (AlClPc) was
determined by B3LYP/6-31+G* and compared to the X-ray diffraction data.
Theoretical calculations predict AlClPc C4V symmetry. The agreement
between experimental and theoretical values have root mean square errors
of 0.0404 Å for the bond lengths, and 2,46º for the dihedral angles. The
AlClPc PM6 aggregates are favorable when compared to the isolated
molecule. The excited states calculated with PM6/CI agree with the
experimental values for the Q and B-bands, except for the absorption
intensities. The splitting calculated for Q-bands was 69 nm, whereas the
value found experimentally is 80 nm. PM6/PCM absorption spectrum for
AlClPc in ethanol presented 615 nm for Q-band in a good agreement with the
experimental value of 675 nm.
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VAZ, W. F. Estudo teórico da cloro ftalocianina de alumínio por PM6 e DFT. 2014. 84 f. Dissertação (Mestrado em Química) - Universidade Federal de Goiás, Goiânia, 2014.