A multi-scale computational protocol, which combines Quantum Mechanics and MolecularMechanics (QM/MM) calculations with the polarisable continuum model (PCM), has beenused to study the tetramethylrhodamine isothiocyanate (TRITC) fluorophore, embedded in threedifferent environments, namely in water, on an amorphous silica surface and covalentlyencapsulated in a silica nanoparticle (C dot). Absorption and emission spectra have been simulatedby using TD-B3LYP/PCM calculations, performed on the TRITC ground and excited stategeometries, optimized at the QM/MM level. The results are in good agreement with experimentaldata confirming the caging effect played by the silica shell on the mobility of the TRITC moleculewhen covalently encapsulated in silica nanoparticles. This could result in a decrease of thenonradiative decay rate and thus an increase of the quantum yield of the molecule.

Absorption and Emission Spectra of Fluorescent Silica Nanoparticles from TD-DFT/MM/PCM calculations / Pedone, Alfonso; G., Prampolini; S., Monti; V., Barone. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - ELETTRONICO. - 13(2011), pp. 16689-16697. [10.1039/c1cp21475f]

Absorption and Emission Spectra of Fluorescent Silica Nanoparticles from TD-DFT/MM/PCM calculations

PEDONE, Alfonso;
2011

Abstract

A multi-scale computational protocol, which combines Quantum Mechanics and MolecularMechanics (QM/MM) calculations with the polarisable continuum model (PCM), has beenused to study the tetramethylrhodamine isothiocyanate (TRITC) fluorophore, embedded in threedifferent environments, namely in water, on an amorphous silica surface and covalentlyencapsulated in a silica nanoparticle (C dot). Absorption and emission spectra have been simulatedby using TD-B3LYP/PCM calculations, performed on the TRITC ground and excited stategeometries, optimized at the QM/MM level. The results are in good agreement with experimentaldata confirming the caging effect played by the silica shell on the mobility of the TRITC moleculewhen covalently encapsulated in silica nanoparticles. This could result in a decrease of thenonradiative decay rate and thus an increase of the quantum yield of the molecule.
13
16689
16697
Absorption and Emission Spectra of Fluorescent Silica Nanoparticles from TD-DFT/MM/PCM calculations / Pedone, Alfonso; G., Prampolini; S., Monti; V., Barone. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - ELETTRONICO. - 13(2011), pp. 16689-16697. [10.1039/c1cp21475f]
Pedone, Alfonso; G., Prampolini; S., Monti; V., Barone
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Caricamento pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/666845
Citazioni
  • ???jsp.display-item.citation.pmc??? 2
  • Scopus 35
  • ???jsp.display-item.citation.isi??? 35
social impact