OEEF-Driven Intramolecular Self-Redox of Superalkali Rb3BeB6Be'Rb'3: A High-Performance Candidate for NLO Molecular Switch.
ACS Omega
; 8(33): 30612-30620, 2023 Aug 22.
Article
em En
| MEDLINE
| ID: mdl-37636977
ABSTRACT
To provide a novel intramolecular self-redox switch, a boron-based sandwich-like complex Rb3BeB6Be'Rb'3 is achieved by using theoretical computations. An applicable oriented external electric field (OEEF) can result in the occurrence of intramolecular self-redox (IMSR) with a long-range electron transfer from tetrahedral Be'Rb'3 to Rb3Be and subsequently [Rb3Be]3+[B6]6-[Be'Rb'3]3+ (D3d) changes to [Rb3Be]2+[B6]6-[Be'Rb'3]4+ (C3v), accompanying high-performance NLO switchable effect for both static and dynamic first hyperpolarizability (ß0). [Rb3Be]3+[B6]6-[Be'Rb'3]3+ (off-form) owns zero of dipole moment (µ0) and ß0, while [Rb3Be]2+[B6]6-[Be'Rb'3]4+ (on-form) exhibits a µ0 of 3.36 D and a ß0e of 2.18 × 105 au. The different dynamic first hyperpolarizabilities between [Rb3Be]3+[B6]6-[Be'Rb'3]3+ and [Rb3Be]2+[B6]6-[Be'Rb'3]4+ are also significant. This indicates that Rb3BeB6Be'Rb'3 is a potential candidate for an IMSR NLO switch.
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MEDLINE
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En
Ano de publicação:
2023
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Article