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

作者：Bettanin Fernanda; Jurinovich Sandro; Caprasecca Stefano; Mennucci Benedetta; Homem de Mello Paula^*

来源：Journal of Photochemistry and Photobiology A: Chemistry , 2017, 344: 42-48.

DOI：10.1016/j.jPhotochem.2017.04.033

• Molecular dynamics
• QM/MM
• IEFPCM
• Bilayer membrane
• Phthalocyanine

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.

• 出版日期2017-7-1