Investigation of NLO properties of substituted (M)-tetrathia-[7]-helicenes by semiempirical and DFT methods
- Daul, Claude Chemistry Department, University of Fribourg, Switzerland
- Ciofini, Ilaria Institut fur Anorganische Chemie Universitaet Wuerzburg, Germany
- Weber, Valéry Chemistry Department, University of Fribourg, Switzerland
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18.12.2002
Published in:
- International Journal of Quantum Chemistry. - 2003, vol. 91, no. 3, p. 297-302
English
In this article, we propose a theoretical study of static and dynamic polarizability α, first hyperpolarizability β, and second hyperpolarizability γ of substituted (M)-tetrathia-[7]-helicenes. Both a semiempirical approach, in the case of static and dynamic properties, and density functional theory, in the case of static electric properties, were used. The nonlinear optical (NLO) properties of a set of 10 molecules were investigated to predict the couple of donor-acceptor substituents that could best enhance the optical properties of (M)-tetrathia-[7]-helicene.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 4803
- DOI 10.1002/qua.10444
- Persistent URL
- https://folia.unifr.ch/unifr/documents/299777
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