In:
Physical Chemistry Chemical Physics, Royal Society of Chemistry (RSC), Vol. 24, No. 9 ( 2022), p. 5690-5699
Abstract:
To combine both electride and alkalide characteristics in one molecular switch, it is shown herein that the phenalenyl radical and the M 3 ring (M 3 –PHY, M = Li, Na, and K) stacked with parallel and vertical geometries are good candidates. The former geometry is the superalkali electride e − ⋯M 3 + –PHY while the latter geometry is the superalkalide M δ − –M 2 (1– δ )+ –PHY − . The superalkalide M δ − –M 2 (1− δ )+ –PHY − may isomerize to the superalkali electride e − ⋯M 3 + –PHY (M = Li, Na, and K) using suitable long-wavelength irradiation, while the latter may isomerize to the former with suitable short-wavelength irradiation. Also, applying suitable oriented external electric fields can drive the superalkalide M δ − M 2 (1− δ )+ –PHY − to change into the superalkali electride e − ⋯M 3 + –PHY (M = Li, Na, and K). The differences in the static and dynamic first hyperpolarizability ( β 0 ) values between them were also studied.
Type of Medium:
Online Resource
ISSN:
1463-9076
,
1463-9084
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2022
detail.hit.zdb_id:
1476283-3
detail.hit.zdb_id:
1476244-4
detail.hit.zdb_id:
1460656-2
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