The electronic properties of a homoleptic bisphosphine Cu(I) complex A joint theoretical and experimental insight (Articolo in rivista)

Type

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

Label

• The electronic properties of a homoleptic bisphosphine Cu(I) complex A joint theoretical and experimental insight (Articolo in rivista) (literal)

Anno

• 2010-01-01T00:00:00+01:00 (literal)

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

• 10.1016/j.theochem.2010.09.012 (literal)

Alternative label

• Accorsi G., Armaroli N., Delavaux-Nicot B., Kaeser A., Holler M., Nierengarten J.-F., Degli Esposti A. (2010)
  The electronic properties of a homoleptic bisphosphine Cu(I) complex A joint theoretical and experimental insight
  in Journal of molecular structure. Theochem (Print); Elsevier, Amsterdam (Paesi Bassi)
  (literal)

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

• Accorsi G., Armaroli N., Delavaux-Nicot B., Kaeser A., Holler M., Nierengarten J.-F., Degli Esposti A. (literal)

Pagina inizio

• 7 (literal)

Pagina fine

• 14 (literal)

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

• Supplementary Tables S1-S7 and Figs. S1-S3. The description of the MOs. Acknowledgement The authors thank the financial support of the European Commission (OLLA IST-2002-004607, ITN FINELUMEN, PITN-GA-2008-215399), the computer center CASPUR in Rome, and the Italian CNR (PM.P04.010 MACOL, PM.P07.005.005). (literal)

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• http://dx.doi.org/10.1016/j.theochem.2010.09.012 (literal)

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

• 962 (literal)

Rivista

• Journal of molecular structure. Theochem (Rivista)

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

• 8 (literal)

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

• 1-3 (literal)

Note

• Scopu (literal)
• ISI Web of Science (WOS) (literal)

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

• Istituto per la Sintesi Organica e la Fotoreattività (ISOF), CNR, via P. Gobetti, 101, I-40129 Bologna, Italy Istituto per la Sintesi Organica e la Fotoreattività (ISOF), CNR, via P. Gobetti, 101, I-40129 Bologna, Italy Laboratoire de Chimie de Coordination du CNRS (UPR 8241), 205 Route de Narbonne, 31077 Toulouse Cedex 4, France Laboratoire de Chimie de Coordination du CNRS (UPR 8241), 205 Route de Narbonne, 31077 Toulouse Cedex 4, France Laboratoir de Chimie des Matériaux Moléculaires, CNRS et Université de Strasbourg, Ecole Européenne de Chimie, Polymères et Matériaux, 25 rue Becquerel, 67087 Strasbourg Cedex 2, France Istituto per la Sintesi Organica e la Fotoreattività (ISOF), CNR, via P. Gobetti, 101, I-40129 Bologna, Italy (literal)

Titolo

• The electronic properties of a homoleptic bisphosphine Cu(I) complex A joint theoretical and experimental insight (literal)

Abstract

• The origin of the optical properties of the firstly reported stable luminescent [Cu(PP)(2)](+) complex [Cu(dppb)(2)](+)[dppb = 1 2 - bis(diphenylphosphino)benzene] is investigated using the exchange-correla non functional PBE0 The choice of the basis set used is discussed and a comparison with the results obtained by other functionals is performed The role played by the bisphosphine ligands within the complex is elucidated by considering the electronic properties of the ligand alone to evidence how both the geometrical changes and the electronic interactions induced by the inclusion of the metal cation affect the electronic behavior of the whole system The NBO analysis shows how the aryl groups of the ligands act as a reservoir of electrons within the complex The electronic excitations of both the complex and of the ligand calculated by including the solvation effects allow to assign the lowest energy absorption broad band recorded in CH(2)Cl(2) solution The peculiar contribution of the phosphorus atoms to the description of the high occupied MOs and the participation of the copper cation to the description of the lowest singlet excited state is pointed out The origin of the observed phosphorescence of the complex is attributed to a triplet state whose SOMO is characterized by the contributions of the valence 4s and of the Rydberg 5s AOs of the metal cation along with the lone pair orbitals of the P atoms (C) 2010 Elsevier B V All rights reserved (literal)

Editore

• Elsevier (Editore)

Prodotto di

• Institute for organic syntheses and photoreactivity (ISOF) (Istituto)
• Materiali Avanzati per la COnversione di energia Luminosa (MACOL) (PM.P04.010.001) (Modulo)

Autore CNR

• GIANLUCA ACCORSI (Unità di personale interno)
• ALESSANDRA DEGLI ESPOSTI (Unità di personale interno)
• NICOLA ARMAROLI (Persona)

Insieme di parole chiave

• Parole chiave di "The electronic properties of a homoleptic bisphosphine Cu(I) complex A joint theoretical and experimental insight" (Insieme di parole chiave)

Incoming links:

Prodotto

• Institute for organic syntheses and photoreactivity (ISOF) (Istituto)
• Materiali Avanzati per la COnversione di energia Luminosa (MACOL) (PM.P04.010.001) (Modulo)

Autore CNR di

• GIANLUCA ACCORSI (Unità di personale interno)
• ALESSANDRA DEGLI ESPOSTI (Unità di personale interno)
• NICOLA ARMAROLI (Persona)

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

• Journal of molecular structure. Theochem (Rivista)

Editore di

• Elsevier (Editore)

Insieme di parole chiave di

• Parole chiave di "The electronic properties of a homoleptic bisphosphine Cu(I) complex A joint theoretical and experimental insight" (Insieme di parole chiave)