Principal Singlet Fission Properties Of Twisted Acenes

Amnon Stanger

doi:10.1002/cphc.202400128

Principal Singlet Fission Properties Of Twisted Acenes

Amnon Stanger

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

Acenes, especially tetracene derivatives, are used as singlet fission materials. The recent synthesis of Dodecaphenyl tetracene (showing end-to-end twist angles of 96–98 degrees) and twisted anthracene derivatives show that the synthesis of twisted linear oligoacenes is possible. Energy calculations and NICS-X-scan studies predict that twisted acenes may be better singlet fission materials compared to their planar analogues.

Original language	English
Article number	e202400128
Journal	ChemPhysChem
Volume	25
Issue number	15
DOIs	https://doi.org/10.1002/cphc.202400128
State	Published - 1 Aug 2024

Keywords

Aromaticity
DFT calculations
Singlet fission NICS-scan
excited state aromaticity

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Physical and Theoretical Chemistry

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10.1002/cphc.202400128

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abstract = "Acenes, especially tetracene derivatives, are used as singlet fission materials. The recent synthesis of Dodecaphenyl tetracene (showing end-to-end twist angles of 96–98 degrees) and twisted anthracene derivatives show that the synthesis of twisted linear oligoacenes is possible. Energy calculations and NICS-X-scan studies predict that twisted acenes may be better singlet fission materials compared to their planar analogues.",

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AB - Acenes, especially tetracene derivatives, are used as singlet fission materials. The recent synthesis of Dodecaphenyl tetracene (showing end-to-end twist angles of 96–98 degrees) and twisted anthracene derivatives show that the synthesis of twisted linear oligoacenes is possible. Energy calculations and NICS-X-scan studies predict that twisted acenes may be better singlet fission materials compared to their planar analogues.

KW - Aromaticity

KW - DFT calculations

KW - Singlet fission NICS-scan

KW - excited state aromaticity

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Principal Singlet Fission Properties Of Twisted Acenes

Abstract

Keywords

ASJC Scopus subject areas

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