Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 10, Issue 41, Pages 6223-6232Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b806561f
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Funding
- F.R.I.A. (Fonds pour la Formation a la Recherche dans l'Industrie et dans l'Agriculture)
- Region Aquitaine
- FNRS-FRFC
- Loterie Nationale [2.4578.02]
- FUNDP
- Conseil Regional d'Aquitaine
- French Ministry of Research and Technology
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Time-dependent Hartree-Fock and Moller-Plesset second-order calculations have been used to unravel the relationships between structure and first hyperpolarizability in spiropyran/merocyanine couples and therefore to design efficient second-order nonlinear optical switching compounds. Large first hyperpolarizabilities for the merocyanine form as well as large contrasts of first hyperpolarizability have been obtained when, on the same species, (i) substituents at R(1) and R(2) positions on the phenolate ring of the merocyanine form are strong acceptor and donor substituents, respectively, (ii) the ethylenic bridge is substituted by donor groups, (iii) the other aromatic part of the system is benzimidazolo rather than indolino or benzothiazolo, and (iv) strong donor substituents are placed on the benzimidazolo moiety.
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