Theoretical study on a series of push-pull molecules grafted on methacrylate copolymers serving for nonlinear optics
| Autor: | M. Sekkal-Rahal, S. N. Derrar, K. Guemra, P. Derreumaux |
|---|---|
| Přispěvatelé: | Laboratoire de microscopie , de microanalyse de la matière et de spectroscopie moléculaire, Université Djillali Liabes [Sidi Bel Abbès], Laboratoire de biochimie théorique [Paris] (LBT (UPR_9080)), Université Paris Diderot - Paris 7 (UPD7)-Institut de biologie physico-chimique (IBPC), Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Institut de biologie physico-chimique (IBPC), Centre National de la Recherche Scientifique (CNRS), Université Djilali Liabès [Sidi-Bel-Abbès], Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS)-Institut de biologie physico-chimique (IBPC (FR_550)), Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Institut de biologie physico-chimique (IBPC (FR_550)) |
| Jazyk: | angličtina |
| Rok vydání: | 2012 |
| Předmět: |
chemistry.chemical_classification
Nonlinear optics 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Methacrylate Acryloyl chloride 01 natural sciences Acceptor Atomic and Molecular Physics and Optics 0104 chemical sciences [SDV.BBM.BP]Life Sciences [q-bio]/Biochemistry Molecular Biology/Biophysics chemistry.chemical_compound Monomer chemistry Computational chemistry Physical chemistry Molecule Physical and Theoretical Chemistry Methyl methacrylate 0210 nano-technology Alkyl ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Int. J. Quantum Chem. Int. J. Quantum Chem., 2012, 112 (15), pp.2735--2742. ⟨10.1002/qua.23299⟩ |
| DOI: | 10.1002/qua.23299⟩ |
| Popis: | The B3LYP functional combined with 6-31G(d) basis set have been designated as the most appropriate for structural investigations of a new range of organic conjugated push–pull molecules containing numerous electron donor/acceptor couples in their ends. Second-order Moller Plesset has been used to properly reproduce nonlinear optical (NLO) properties and to study the alkyl chain length effect of these systems. Satisfactory dynamic hyperpolarizabilities at the wavelength 1064 nm are obtained with values in the order of 11,500 × 10−30 esu. Then, the study has been extended to monomers generated by combination of the chromophores to either acryloyl chloride or 4-hydroxy-styrene sequences. Then, the obtained molecules have been grafted to a methyl methacrylate copolymeric chain, the resulting values of β(1064 nm) have been demonstrated to be sensitive to these modifications. © 2012 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|