Theoretical investigation of the topology and metalation effects on the first hyperpolarizability of rosarins

Analytical derivative method revealed that the β0 value of free-based calix[n]pyrrole with upward opening is almost 4.5 times larger than that of the downward one. Doping an alkali atom into the free-based rosarin can obtain a cation-anion separation molecule with electride characteristics. The electride Cs@calix[6]pyrroles have considerably large β0 values with 31 002 and 82 647 a.u. for upward and downward opening configurations, while the β0 values of the related calix[6]pyrroles are only 784 and 3532 a.u., respectively.