A quantum chemical investigation of the solvatochromism of a cross ark phthalocyanine within a lipid bilayer: Comparison between continuum and atomistic models

Autor(es)

Bettanin, Fernanda ; Jurinovich, Sandro ; Caprasecca, Stefano ; Mennucci, Benedetta ; Homem-de-Mello, Paula

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY; v. 344, p. 42-48, JUL 1 2017.
• Citações Web of Science: 1

Resumo

The excitation properties of a charged phthalocyanine dye within a phospholipidic membrane have been investigated using hybrid polarizable quantum/classical models. Two different approaches for the description of the membrane environment were compared, based on continuum and atomistic representations, respectively. In the latter case, a two-step scheme was adopted: quantum mechanics calculations of the electronic transitions in a polarizable medium are combined with a classical molecular dynamics simulation of the dye in the membrane to account for thermal fluctuations. The results indicate that the two models reproduce a qualitatively similar red-shift of the lowest bright transitions. However, the thermal effects on the internal geometry of the dye which are included only in the two-step scheme are shown to be fundamental to properly describe the solvatochromism within the membrane. (C) 2017 Elsevier B.V. All rights reserved. (AU)

• Processo FAPESP: 12/50680-5 - Fotossensibilização nas ciências da vida
• Beneficiário: Mauricio da Silva Baptista
• Modalidade de apoio: Auxílio à Pesquisa - Temático
• Processo FAPESP: 10/19790-3 - Estudo teórico de porfirinas, ftalocianinas e clorinas com ênfase para aplicação em terapia fotodinâmica
• Beneficiário: Fernanda Bettanin
• Modalidade de apoio: Bolsas no Brasil - Doutorado