Optical properties of N-succinimidyl-bithiophene and the effects of the binding to biomolecules: comparison between coupled-cluster and time-dependent density-functional theory calculations and experiment (Articolo in rivista)

Type
Label
  • Optical properties of N-succinimidyl-bithiophene and the effects of the binding to biomolecules: comparison between coupled-cluster and time-dependent density-functional theory calculations and experiment (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp062890w (literal)
Alternative label
  • E. Fabiano ; F. Della Sala ; G. Barbarella ; S. Lattante ; M. Anni ; G. Sotgiu ; C. Hättig ; R. Cingolani ; G. Gigli (2006)
    Optical properties of N-succinimidyl-bithiophene and the effects of the binding to biomolecules: comparison between coupled-cluster and time-dependent density-functional theory calculations and experiment
    in The journal of physical chemistry. B
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • E. Fabiano ; F. Della Sala ; G. Barbarella ; S. Lattante ; M. Anni ; G. Sotgiu ; C. Hättig ; R. Cingolani ; G. Gigli (literal)
Pagina inizio
  • 18651 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://pubs.acs.org/doi/abs/10.1021/jp062890w (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 110 (literal)
Rivista
Note
  • Scopus (literal)
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • National Nanotechnology Laboratory of INFM-CNR, Distretto Tecnologico, Università degli Studi di Lecce, Via per Arnesano, I-73100 Lecce, Italy ISOF, Area della Ricerca CNR, Via Gobetti 101, I-40129 Bologna, Italy Dipartimento di Fisica, Università degli Studi di Lecce, Via per Arnesano, I-73100 Lecce, Italy Dipartimento di Ingegneria dell'Innovazione, Università degli Studi di Lecce, Via per Arnesano, I-73100 Lecce, Italy Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Universitätsstrasse 10, D-44780 Bochum, Germany (literal)
Titolo
  • Optical properties of N-succinimidyl-bithiophene and the effects of the binding to biomolecules: comparison between coupled-cluster and time-dependent density-functional theory calculations and experiment (literal)
Abstract
  • We report a joint theoretical-experimental study on the optical properties of 5-N-succinimidyl-2,2'-bithiophene (NS-2T), a prototype system for a new class of biomarkers. Time-dependent density functional theory (TD-DFT) and approximate coupled-cluster single and doubles (CC2) calculations are performed in the ground and excited states. Theoretical results are compared with absorption, photoluminescence (PL), time-resolved PL, and PL quantum efficiency measurements. The excited state of NS-2T has a larger dipole moment as compared to that of the ground state, explaining the experimental shift of the PL peak in solvents of different polarity, and a smaller intersystem crossing (ISC) rate as compared to that of isolated bithiophene (2T), explaining the increased PL quantum efficiency. We also studied two model systems to describe the effects of the covalent binding of NS-2T to biomolecules and proteins with the ?-NH2 lysine groups. These model systems show optical properties closer to 2T, as the PL quantum efficiency is reduced due to the increased ISC rate. Theoretical calculations and experimental results show that covalent binding of NS-2T to a biomolecule will blue-shift the absorption but not the photoluminescence. CC2 and TD-DFT can very well describe the absorption and photoluminescence energies of all three systems, but the presence of several charge-transfer transitions in the TD-DFT spectrum of NS-2T required the use of a correlated method to validate the TD-DFT results. (literal)
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