QM/MM study of the role of the solvent in the formation of the charge separated excited state in 9,9'-bianthryl
- Author
- GROZEMA, Ferdinand C1 ; SWAN, Marcel2 ; ZIJLSTRA, Robert W. J2 ; PIET, Jacob J1 ; SIEBBELES, Laurens D. A1 ; VAN DUIJNEN, Piet Th3
[1] DelftChemTech, Section Opto-Electronic Materials, Delft University of Technology, Mekelweg 15, 2629 JB Delft, Netherlands
[2] Theoretische Chemie, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, Netherlands
[3] Theoretical Chemistry, Materials Science Center, University of Groningen, Nijenborgh 4, 9747 AG Groningen, Netherlands - Source
Journal of the American Chemical Society. 2005, Vol 127, Num 31, pp 11019-11028, 10 p ; ref : 59 ref
- CODEN
- JACSAT
- ISSN
- 0002-7863
- Scientific domain
- Biochemistry, molecular biology, biophysics; Chemistry; Organic chemistry; Atomic molecular physics
- Publisher
- American Chemical Society, Washington, DC
- Publication country
- United States
- Document type
- Article
- Language
- English
- Keyword (fr)
- Calcul Hartree Fock Composé benzénique condensé Composé tricyclique Effet solvant Etat électronique excité Etude théorique Interaction configuration Méthode INDO S Méthode dynamique moléculaire Méthode orbitale moléculaire Orbitale frontière Relaxation électron Solvant organique Solvatochromisme Structure électronique 9,9p-Bianthryle Composé organique
- Keyword (en)
- Hartree-Fock calculations Condensed benzenic compound Tricyclic compound Solvent effects Electronically excited state Theoretical study Configuration interaction INDO S method Molecular dynamics method Molecular orbital method Frontier orbital Electron relaxation Organic solvents Solvatochromism Electronic structure Organic compounds
- Keyword (es)
- Compuesto bencénico condensado Compuesto tricíclico Estado electrónico excitado Método INDO S Orbital frontera Relajación electrón Solvatocromismo
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30A Electronic structure of atoms, molecules and their ions: theory / 001B30A70 Effects of atomic and molecular interactions on electronic structure / 001B30A70D Environmental and solvent effects
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 17004878
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1021/ja051729g 
https://dx.doi.org/10.1021/ja051729g
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