Structure Dependence of Hyperpolarizability in Octopolar Molecules.


Recent Hyper Rayleigh Scattering measurements report a significant increase of second-order hyperpolarizability upon introduction of positive charges at the pyridyl end groups in trispyridyl octopolar chromophores. We calculated the geometries, linear response, and first-order hyperpolarizabilities of a series of six trispyridyl molecules both in the… (More)
DOI: 10.1021/ct800464t


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@article{Cardoso2009StructureDO, title={Structure Dependence of Hyperpolarizability in Octopolar Molecules.}, author={Cristiane Cardoso and Patr{\'i}cia A E Abreu and F{\'a}tima Aparecida Hangai Nogueira}, journal={Journal of chemical theory and computation}, year={2009}, volume={5 4}, pages={850-8} }