OEEF-Driven Intramolecular Self-Redox of Superalkali Rb3BeB6Be & PRIME;Rb & PRIME;(3): A High-Performance Candidate for NLO Molecular Switch

To provide a novel intramolecular self-redox switch,a boron-basedsandwich-like complex Rb3BeB6Be & PRIME;Rb & PRIME;(3) is achieved by using theoretical computations. An applicableoriented external electric field (OEEF) can result in the occurrenceof intramolecular self-redox (IMSR) with a long-range electron transferfrom tetrahedral Be & PRIME;Rb & PRIME;(3) to Rb3Be and subsequently [Rb3Be](3+)[B-6](6-)[Be & PRIME;Rb & PRIME;(3)](3+) (D (3d)) changes to [Rb3Be](2+)[B-6](6-)[Be & PRIME;Rb & PRIME;(3)](4+) (C (3v )), accompanying high-performance NLO switchable effect forboth static and dynamic first hyperpolarizability (& beta;(0)). [Rb3Be](3+)[B-6](6-)[Be & PRIME;Rb & PRIME;(3)](3+) (off-form) owns zeroof dipole moment (& mu;(0)) and & beta;(0), while[Rb3Be](2+)[B-6](6-)[Be & PRIME;Rb & PRIME;(3)](4+) (on-form) exhibitsa & mu;(0) of 3.36 D and a & beta;(0) (e) of 2.18 x 10(5) au. The different dynamic first hyperpolarizabilitiesbetween [Rb3Be](3+)[B-6](6-)[Be & PRIME;Rb & PRIME;(3)](3+) and [Rb3Be](2+)[B-6](6-)[Be & PRIME;Rb & PRIME;(3)](4+) are also significant. This indicates that Rb3BeB6Be & PRIME;Rb & PRIME;(3) is a potentialcandidate for an IMSR NLO switch.

Automated summary

By using theoretical computations, we have achieved a novel intramolecular self-redox switch named Rb3BeB6Be' Rb'(3), which is a boron-based sandwich-like complex. Under an applied oriented external electric field (OEEF), a long-range electron transfer occurs from the tetrahedral Be' Rb'(3) to Rb3Be, resulting in the formation of [Rb3Be](2+)[B-6](6-)[Be' Rb'(3)](4+) with high-performance switchable nonlinear optical (NLO) effect. Therefore, Rb3BeB6Be' Rb'(3) is a potential candidate for an intramolecular self-redox (IMSR) NLO switch.