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Issue 6, 2009
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Theoretical investigation of the dynamic first hyperpolarizability of DHA–VHF molecular switches

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Abstract

The contrast of second-order nonlinear optical response in the dihydroazulene (DHA)-vinylheptafulvene (VHF) equilibrium has been investigated as a function of the nature of the substituent (R) on the phenyl ring by means of quantum chemistry calculations including electron correlation, frequency dispersion, and solvent effects. By considering the hyper-Rayleigh scattering (HRS) response, the contrast for R = H and R = CH3 between the DHA and VHF forms is larger than 5 while the contrast between the cis and transVHF forms is close to 1. Adding the NH2 donor group in para position of the phenyl leads to a substantial increase of the HRS first hyperpolarizability of the three forms, which is detrimental to the contrast. Then, in the case of the NO2 acceptor group, a contrast is recovered because the HRS first hyperpolarizability of the DHA form is about 2–3 times larger than for both VHF forms. These variations of first hyperpolarizability as a function of the substituents as well as the associated contrasts have been explained in terms of donor/acceptor strengths and geometrical parameters.

Graphical abstract: Theoretical investigation of the dynamic first hyperpolarizability of DHA–VHF molecular switches

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Publication details

The article was received on 08 Jan 2009, accepted on 19 Feb 2009, published on 31 Mar 2009 and first published online on 31 Mar 2009


Article type: Paper
DOI: 10.1039/B900432G
Citation: New J. Chem., 2009,33, 1349-1356
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    Theoretical investigation of the dynamic first hyperpolarizability of DHA–VHF molecular switches

    A. Plaquet, B. Champagne, F. Castet, L. Ducasse, E. Bogdan, V. Rodriguez and J. Pozzo, New J. Chem., 2009, 33, 1349
    DOI: 10.1039/B900432G

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