Abstract
Ab initio calculations have been carried out to unravel the relationships between the structure and the first hyperpolarizability in flavylium derivatives, with the aim to design efficient second-order nonlinear optical (NLO) switching compounds. Large contrasts of the first hyperpolarizability have been obtained along the pH-controlled and photoinduced transformations for specific combinations of chemical substituents in the 4′- and 7-positions, which demonstrates that these multistate systems should behave as highly efficient molecular NLO switches.
Original language | English |
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Pages (from-to) | 8474-8479 |
Number of pages | 6 |
Journal | Journal of physical chemistry A |
Volume | 114 |
Issue number | 32 |
DOIs | |
Publication status | Published - 19 Aug 2010 |