ABSTRACT: The first hyperpolarizability of two series of moleculeswith bent-shaped structures has been calculated at the ab initio level.The two series consist of carboxyl derivatives for which somemolecules are known to exhibit banana phases and of their sulfinatehomologues that have not been synthesized yet. The final purpose isto reveal the relevance or not in synthesizing these latter molecules.The strategy is based on reporting the effect of the positions of donorand acceptor groups on the central benzene ring on the structuralparameters and on the first hyperpolarizabilities. It is shown that inthe sulfinate series the larger first hyperpolarizabilities areincompatible with efficient geometrical character while for the carboxyl series, the opening angle between the molecular armsis typical of banana-shaped molecules but the first hyperpolarizability is only slightly enhanced. Calculations thus reveal that thesulfinate series does not need to be synthesized, whereas they show that our approach can be naturally applied to thedevelopment of new bent-shaped molecules for nonlinear optical applications.
Authors
- prof. dr hab. Julien Guthmuller link open in new tab ,
- BENOîT Champagne,
- Frédéric Perreault,
- Armand Soldera
Additional information
- Category
- Publikacja w czasopiśmie
- Type
- artykuł w czasopiśmie wyróżnionym w JCR
- Language
- angielski
- Publication year
- 2012
