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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Author(s):
Bettanin, Fernanda ; Jurinovich, Sandro ; Caprasecca, Stefano ; Mennucci, Benedetta ; Homem-de-Mello, Paula
Total Authors: 5
Document type: Journal article
Source: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY; v. 344, p. 42-48, JUL 1 2017.
Web of Science Citations: 0
Abstract

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)

FAPESP's process: 10/19790-3 - Theoretical study of porphyrins, phthalocyanines and CHLORINES with enphasis for use in photodynamic therapy
Grantee:Fernanda Bettanin
Support type: Scholarships in Brazil - Doctorate
FAPESP's process: 12/50680-5 - Photosensitization in life sciences
Grantee:Mauricio da Silva Baptista
Support type: Research Projects - Thematic Grants