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Dr. Wei-Ming Sun, Prof. Di Wu, Prof. Ying Li and Prof. Zhi-Ru Li Substituent Effects on the Structural Features and Nonlinear Optical Properties of the Organic Alkalide Li+(calix[4]pyrrole)Li− ChemPhysChem 14

Version of Record online: 4 JAN 2013 | DOI: 10.1002/cphc.201200805

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Polar opposites: Substituent effects on the nonlinear optical properties of the Li+(calix[4]pyrrole)Li alkalide are investigated by density functional theory. The study reveals that electron-donating substituents increase the first hyperpolarizability of Li+(calix[4]pyrrole)Li, whereas electron-withdrawing substituents have the opposite effect (see picture).

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