Abstract
The static first hyperpolarizabilities (β0) of several free-based and metal-doped rosarins were extracted from density functional theory (DFT) calculations. The calculated β0 value of the upward opening calix[n]pyrrole is almost 4.5 times larger than that of the downward one profiting from the greater separation of charge. Doping an alkali atom into the free-based rosarin can obtain a cation–anion separation molecule with enormous hyperpolarizability. The electride Cs@calix[6]pyrroles have considerably large β0 values with 31002 and 82647a.u. for upward and downward opening configurations, while the β0 values of the related calix[6]pyrroles are only 784 and 3532a.u., respectively.
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