PMID- 37636977
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20230829
IS  - 2470-1343 (Electronic)
IS  - 2470-1343 (Linking)
VI  - 8
IP  - 33
DP  - 2023 Aug 22
TI  - OEEF-Driven Intramolecular Self-Redox of Superalkali Rb(3)BeB(6)Be'Rb'(3): A 
      High-Performance Candidate for NLO Molecular Switch.
PG  - 30612-30620
LID - 10.1021/acsomega.3c04248 [doi]
AB  - To provide a novel intramolecular self-redox switch, a boron-based sandwich-like 
      complex Rb(3)BeB(6)Be'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 Rb(3)Be and subsequently 
      [Rb(3)Be](3+)[B(6)](6-)[Be'Rb'(3)](3+) (D(3d)) changes to 
      [Rb(3)Be](2+)[B(6)](6-)[Be'Rb'(3)](4+) (C(3v)), accompanying high-performance NLO 
      switchable effect for both static and dynamic first hyperpolarizability (beta(0)). 
      [Rb(3)Be](3+)[B(6)](6-)[Be'Rb'(3)](3+) (off-form) owns zero of dipole moment 
      (mu(0)) and beta(0), while [Rb(3)Be](2+)[B(6)](6-)[Be'Rb'(3)](4+) (on-form) exhibits 
      a mu(0) of 3.36 D and a beta(0)(e) of 2.18 x 10(5) au. The different dynamic first 
      hyperpolarizabilities between [Rb(3)Be](3+)[B(6)](6-)[Be'Rb'(3)](3+) and 
      [Rb(3)Be](2+)[B(6)](6-)[Be'Rb'(3)](4+) are also significant. This indicates that 
      Rb(3)BeB(6)Be'Rb'(3) is a potential candidate for an IMSR NLO switch.
CI  - (c) 2023 The Authors. Published by American Chemical Society.
FAU - Zeng, Jia-Mei
AU  - Zeng JM
AD  - Jiangxi Province Key Laboratory of Coordination Chemistry, Institute of Applied 
      Chemistry, School of Chemistry and Chemical Engineering, Jinggangshan University, 
      Ji'an CN 343009, China.
FAU - Liu, Qin
AU  - Liu Q
AD  - Jiangxi Province Key Laboratory of Coordination Chemistry, Institute of Applied 
      Chemistry, School of Chemistry and Chemical Engineering, Jinggangshan University, 
      Ji'an CN 343009, China.
FAU - Zhao, Jing-Yi
AU  - Zhao JY
AD  - Jiangxi Province Key Laboratory of Coordination Chemistry, Institute of Applied 
      Chemistry, School of Chemistry and Chemical Engineering, Jinggangshan University, 
      Ji'an CN 343009, China.
FAU - Deng, Rui
AU  - Deng R
AD  - Jiangxi Province Key Laboratory of Coordination Chemistry, Institute of Applied 
      Chemistry, School of Chemistry and Chemical Engineering, Jinggangshan University, 
      Ji'an CN 343009, China.
FAU - Wang, Yin-Feng
AU  - Wang YF
AUID- ORCID: 0000-0002-4597-7136
AD  - Jiangxi Province Key Laboratory of Coordination Chemistry, Institute of Applied 
      Chemistry, School of Chemistry and Chemical Engineering, Jinggangshan University, 
      Ji'an CN 343009, China.
FAU - Huang, Jiangen
AU  - Huang J
AD  - Jiangxi Province Key Laboratory of Coordination Chemistry, Institute of Applied 
      Chemistry, School of Chemistry and Chemical Engineering, Jinggangshan University, 
      Ji'an CN 343009, China.
FAU - Li, Zhi-Ru
AU  - Li ZR
AUID- ORCID: 0000-0002-1384-0725
AD  - Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical 
      Chemistry, Jilin University, Changchun CN 130023, China.
LA  - eng
PT  - Journal Article
DEP - 20230808
PL  - United States
TA  - ACS Omega
JT  - ACS omega
JID - 101691658
PMC - PMC10448663
COIS- The authors declare no competing financial interest.
EDAT- 2023/08/28 06:42
MHDA- 2023/08/28 06:43
PMCR- 2023/08/08
CRDT- 2023/08/28 04:41
PHST- 2023/06/15 00:00 [received]
PHST- 2023/07/24 00:00 [accepted]
PHST- 2023/08/28 06:43 [medline]
PHST- 2023/08/28 06:42 [pubmed]
PHST- 2023/08/28 04:41 [entrez]
PHST- 2023/08/08 00:00 [pmc-release]
AID - 10.1021/acsomega.3c04248 [doi]
PST - epublish
SO  - ACS Omega. 2023 Aug 8;8(33):30612-30620. doi: 10.1021/acsomega.3c04248. 
      eCollection 2023 Aug 22.