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Semiempirical INDO/S study on the absorption spectrum of violacein

2002; Elsevier BV; Volume: 580; Issue: 1-3 Linguagem: Inglês

10.1016/s0166-1280(01)00598-x

ISSN

1872-7999

Autores

Lauro Camargo Dias, Joaquim Delphino Da Motta Neto, Daniel Rettori, Nelsón Durán,

Tópico(s)

Phytochemistry and Bioactivity Studies

Resumo

Violacein is the major pigment produced by Chromobacterium violaceum. We now report the results of semiempirical calculations on the electronic spectrum of violacein. We have used the AM1 and Intermediate Neglect of Differential Overlap (INDO) model Hamiltonians. Solvent effects have been included with the SCRF model for spectroscopy as proposed by Zerner and Karelson. Our results suggest that in the gas phase violacein is almost planar while in ethanolic solution the H-bond interactions force an internal rotation due to sterical factors. The calculated UV-visible spectrum with the inclusion of specific solvent interactions in the Hamiltonian is on good agreement with the experimental spectrum.

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