Theoretical study on a series of push-pull molecules grafted on methacrylate copolymers serving for nonlinear optics

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 Møller Plesset has been used to pr...

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Bibliographic Details
Published in:International journal of quantum chemistry 2012-08, Vol.112 (15), p.2735-2742
Main Authors: Derrar, S. N., Sekkal-Rahal, M., Guemra, K., Derreumaux, P.
Format: Article
Language:English
Subjects:
alkyl chain
first hyperpolarizability
nonlinear optics
push-pull
second-order Møller Plesset
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Summary: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 Møller 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
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.23299