Theoretical study of solvent influence on the electronic absorption and emission spectra of kynurenine (Articolo in rivista)

Type

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

Label

• Theoretical study of solvent influence on the electronic absorption and emission spectra of kynurenine (Articolo in rivista) (literal)

Anno

• 2011-01-01T00:00:00+01:00 (literal)

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

• 10.1002/qua.22929 (literal)

Alternative label

• Benassi E.; Sherin P.S. (2011)
  Theoretical study of solvent influence on the electronic absorption and emission spectra of kynurenine
  in International journal of quantum chemistry
  (literal)

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

• Benassi E.; Sherin P.S. (literal)

Pagina inizio

• 3799 (literal)

Pagina fine

• 3804 (literal)

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

• http://www.scopus.com/inward/record.url?eid=2-s2.0-80052089082&partnerID=q2rCbXpz (literal)

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

• 111 (literal)

Rivista

• International journal of quantum chemistry (Rivista)

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

• 14 (literal)

Note

• Scopu (literal)

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

• Centro S3, CNR Istituto di Nanoscienze, via Giuseppe Campi 213/a, 41125 Modena; School of Chemistry and Biochemistry, Georgia Institute of Technology, 901 Atlantic Drive, Atlanta, GA 30332-0400; International Tomography Center SB RAS, Institutskaya str. 3a, 630090 Novosibirsk (literal)

Titolo

• Theoretical study of solvent influence on the electronic absorption and emission spectra of kynurenine (literal)

Abstract

• Neutral/zwitterionic form equilibrium, excited state wave functions, absorption and emission spectra of kynurenine (KN) in various solvents (water, methanol, ethanol, and dimethylsulfoxide) have been studied theoretically. The ground electronic state geometries have been optimized by density functional theory methods; the geometries of the first two singlets excited electronic states have been optimized using the CASSCF technique. The influence of the solvent was taken into account by the calculation of the solvation free energies using the Polarizable Continuum Model (PCM). The spectra of electronic absorption and fluorescence emission have been calculated by the CS-INDO S-CI and SDT-CI methods [Momicchioli, Baraldi, and Bruni, Chem Phys, 1983, 82, 229]. The calculated data reproduce the experimental positions of maxima and the solvent-induced shifts of the absorption and emission bands well. The energy gap between the two lowest excited states of KN increases from aprotic to protic solvents. This fact suggests that the \"proximity effect\" cannot be responsible for the ultrafast decay of KN fluorescence in protic solvents. © 2010 Wiley Periodicals, Inc. (literal)

Prodotto di

• Nanobiosistemi (MD.P06.010.002) (Modulo)

Autore CNR

• ENRICO BENASSI (Unità di personale esterno)

Insieme di parole chiave

• Parole chiave di "Theoretical study of solvent influence on the electronic absorption and emission spectra of kynurenine" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• ENRICO BENASSI (Unità di personale esterno)

Prodotto

• Nanobiosistemi (MD.P06.010.002) (Modulo)

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

• International journal of quantum chemistry (Rivista)

Insieme di parole chiave di

• Parole chiave di "Theoretical study of solvent influence on the electronic absorption and emission spectra of kynurenine" (Insieme di parole chiave)