Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (Articolo in rivista)

Type

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

Label

• Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (Articolo in rivista) (literal)

Anno

• 2014-01-01T00:00:00+01:00 (literal)

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

• 10.1002/cphc.201402323 (literal)

Alternative label

• Improta, Roberto; Ferrer, Francisco José Avila; Stendardo, Emiliano; Santoro, Fabrizio (2014)
  Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations
  in ChemPhysChem (Print)
  (literal)

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

• Improta, Roberto; Ferrer, Francisco José Avila; Stendardo, Emiliano; Santoro, Fabrizio (literal)

Pagina inizio

• 3320 (literal)

Pagina fine

• 3333 (literal)

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

• http://www.scopus.com/record/display.url?eid=2-s2.0-84908006292&origin=inward (literal)

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

• 15 (literal)

Rivista

• ChemPhysChem (Rivista)

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

• 15 (literal)

Note

• Scopu (literal)

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

• Consiglio Nazionale delle Ricerche; Universidad de Malaga (literal)

Titolo

• Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (literal)

Abstract

• We report a thorough computational characterization of the low- and room-temperature absorption and emission spectra of a series of oligothiophenes that contain between three and seven thiophene units. Our computational approach is based on time-dependent (TD) density functional calculations with the CAM-B3LYP functional. The effect of vibrations is included without resorting to any empirical parameters either at a fully quantum level or with a hybrid quantum-classical protocol. This latter approach is introduced to describe the relevant broadening effects in absorption at room temperature and is based on the partition of the vibrational modes into two sets: the inter-ring torsions treated at the anharmonic level in a classical way and the remaining modes described at the quantum level. The contribution of the quantum modes to the spectrum is computed by using a harmonic approximation, which accounts for Duschinsky mixing and changes in the vibrational frequencies associated with the electronic transition; a path-integral TD approach is adopted to account for the effect of temperature. The spectra simulated at low temperatures are in very good agreement with their experimental counterparts, which indicates that our calculations can quantitatively reproduce the effect of chain lengthening on the position and the shape of the spectra. Good agreement is also obtained at room temperature, for which we show that the classical description of the broadening, owing to the inter-ring torsions, reproduces the loss of the vibronic structure observed in the experiment and introduces only a slight overestimation of the spectral width. (literal)

Prodotto di

• Modelli e metodi per la spettroscopia computazionale ed i fenomeni dinamici di trasporto di carica ed energia (PM.P07.014.002) (Modulo)
• Institute of biostructure and bioimaging (IBB) (Istituto)
• Istituto di chimica dei composti organo metallici (ICCOM) (Istituto)

Autore CNR

• FRANCISCO JOSE AVILA FERRER (Persona)
• FABRIZIO SANTORO (Persona)
• ROBERTO IMPROTA (Persona)

Insieme di parole chiave

• Parole chiave di "Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di chimica dei composti organo metallici (ICCOM) (Istituto)
• Institute of biostructure and bioimaging (IBB) (Istituto)
• Modelli e metodi per la spettroscopia computazionale ed i fenomeni dinamici di trasporto di carica ed energia (PM.P07.014.002) (Modulo)

Autore CNR di

• ROBERTO IMPROTA (Persona)
• FABRIZIO SANTORO (Persona)
• FRANCISCO JOSE AVILA FERRER (Persona)

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

• ChemPhysChem (Rivista)

Insieme di parole chiave di

• Parole chiave di "Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations" (Insieme di parole chiave)