Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 24, Issue 14, Pages 8260-8268Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cp00431c
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Funding
- EPSRC [EP/P020232/1]
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In this study, derivatives of the widely used 1,6-diphenyl-1,3,5-hexatriene molecular probe were investigated using a multiscale approach. A potential probe for membrane phase and a candidate for an aggregation induced emission fluorophore were identified.
Derivatives of the widely used 1,6-diphenyl-1,3,5-hexatriene molecular probe have been considered using a multiscale approach involving spin-flip time-dependent density functional theory, classical molecular dynamics and hybrid quantum mechanics/molecular mechanics. We identify a potential probe of membrane phase (i.e. to preferentially detect liquid-ordered regions of lipid bilayers), which exhibits restricted access to a conical intersection in the liquid-ordered phase but is freely accessible in less ordered molecular environments. The characteristics of this probe also mark it as a candidate for an aggregation induced emission fluorophore.
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