We present simulation of the UV-visible spectra of acridine orange, a widely used photosensitizer for in vivo studies due to its highly environment-dependent spectroscopic properties. This dye has been investigated both in its protonated and neutral forms, either isolated or embedded in a pumpkin-shaped macromolecular cycle (cucurbit-7-uril), using time-dependent density functional theory techniques. To model this macromolecular cycle, two strategies are taken into account, allowing decoupling of the geometric and electrostatic influences of the host on the guest molecules. Experimental data are well-reproduced when using an embedding electrostatic technique, suggesting that such a method holds great promise to investigate the environmental effects on dye absorption spectra at low computational cost
|Numero di pagine||7|
|Rivista||JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM|
|Stato di pubblicazione||Published - 2010|
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Physical and Theoretical Chemistry
Prestianni, A., Prestianni, A., Labat, F., Tognetti, Giacovazzi, Le Bahers, Peltier, Di Tommaso, & Fayet (2010). Acridine orange in a pumpkin-shaped macrocycle: Beyond solvent effects in the UV-visible spectra simulation of dyes. JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM, 954.