Role of Host-Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Role of Host-Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1021/jp305294u (literal)

Alternative label

• Pedone, Alfonso; Bloino, Julien; Barone, Vincenzo (2012)
  Role of Host-Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation
  in Journal of physical chemistry. C
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Pedone, Alfonso; Bloino, Julien; Barone, Vincenzo (literal)

Pagina inizio

• 17807 (literal)

Pagina fine

• 17818 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 116 (literal)

Rivista

• Journal of physical chemistry. C (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 12 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 33 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Universita di Modena e Reggio Emilia; Consiglio Nazionale delle Ricerche (CNR); Scuola Normale Superiore di Pisa (literal)

Titolo

• Role of Host-Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation (literal)

Abstract

• The encapsulation of organic dye molecules in silica-based nanostructures leads to composite materials with novel optical properties and a wide range of applications in the field of nanotechnology. The design of new dye-doped silica-based devices requires a deep understanding of how host-guest interactions affect the optical properties and stability of the dye/silica assembly. In this work, density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations have been employed to investigate the effect of the host-guest interactions on the structural, optical, and electronic properties of two 7-aminocoumarin dyes (labeled C339 and C340) incorporated into MCM-41. Our calculations show that the interaction of the carbonyl groups of the coumarin molecules with the silanol groups on the silica surface is responsible for the dye stabilization and is strengthened upon photoexcitation. As a result, the computed absorption and emission spectra of the incorporated dyes are red-shifted compared to those in toluene, in perfect agreement with experimental measurements. The computed electronic spectra reproduce well both the solvatochromic and Stokes shifts of the dye molecule in toluene and MCM-41, and also, the band-shape can be reconstructed by simply including the vibrational fine structure associated to the electronic transition. (literal)

Prodotto di

• Costruzione di banche dati di modelling predittivo per sistemi e processi di interesse nei Beni Culturali (PM.P07.015.005) (Modulo)
• Institute of chemistry of organometallic compounds (ICCOM) (Istituto)

Autore CNR

• JULIEN BLOINO (Persona)

Incoming links:

Prodotto

• Institute of chemistry of organometallic compounds (ICCOM) (Istituto)
• Costruzione di banche dati di modelling predittivo per sistemi e processi di interesse nei Beni Culturali (PM.P07.015.005) (Modulo)

Autore CNR di

• JULIEN BLOINO (Persona)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Journal of physical chemistry. C (Rivista)