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NLO response of polymethineimine and polymethineimine/polyacetylene conformers: Assessment of electron correlation effects

Authors

  • Denis Jacquemin,

    Corresponding author
    1. Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur, Belgium
    • Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur, Belgium
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  • Eric A. Perpète,

    1. Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur, Belgium
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  • Jean-Marie André

    1. Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur, Belgium
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Abstract

We have studied, at the second-order Møller–Plesset level of approximation with the 6-31G(d) atomic basis set, the electron correlation effects on the first hyperpolarizability of increasingly long polymethineimine oligomers and alternating polymethineimine/polyacetylene copolymers showing different conformations. Both the direct (i.e., electronic) and indirect (i.e., geometric) electron correlation contributions are large and should consequently be accounted for, even for qualitative purposes. The electron correlation effects are both conformation and chain length dependent. Long alternating polymethineimine/polyacetylene copolymers present a very large first hyperpolarizabilities, especially in the all-trans conformation. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

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