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Updated: Feb 24, 2026

Preparation of Enantiopure Non-Activated Aziridines and Synthesis of Biemamide B, D, and epiallo-Isomuscarine
Published on: June 13, 2022
Remarkable nonlinear optical response of excess electron compounds: theoretically designed alkali-doped aziridine
1Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry & Environment of South China Normal University, Guangzhou 51006, People's Republic of China. xuxuan@scnu.edu.cn gu@scnu.edu.cn.
Abstract:
Theoretically designed alkali-doped aziridine M-(C2NH5)n (M = Li, Na and K; n = 1, 2, 3, and 4) are investigated by density functional theory (DFT) and time-dependent TD-DFT. The interaction energies at optimized electronic structures indicate that alkali-doped aziridine are quite stable. The natural population analysis of charges on alkali atoms show that all positive and electronic transitions to LUMO orbitals are large, so that the designed compounds not only have electride features, but also have large flexible ligands. This leads to a high-performance nonlinear optical response (NLO) and this remarkable NLO response mainly comes from alkali atoms. By calculating the first hyperpolarizabilities for M-(C2NH5)4 with M@Calix[4]pyrrole for comparison, we demonstrate that enhancements of the NLO response of M-(C2NH5)4 are 10 to 100 times larger than those of M@Calix[4]pyrrole, and in particular, the largest first hyperpolarizability values of Na-(C2NH5)4 is up to 3.4 × 106 (a.u.).
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