Journal
ORGANIC CHEMISTRY FRONTIERS
Volume 4, Issue 5, Pages 779-789Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7qo00108h
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Funding
- Bilateral Program JSPS-F.R.S.-FNRS
- JSPS KAKENHI [JP15J04949, JP25248007, JP24109002, JP15H00999, JP26107004]
- Belgian Government [P7/5]
- Francqui Foundation
- King Khalid University under the Research Center for Advanced Materials Science at King Khalid University, Kingdom of Saudi Arabia [RCAMS/KKU/001-16]
- Grants-in-Aid for Scientific Research [24109002, 25248007, 15H00999] Funding Source: KAKEN
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Quasi-one-dimensional open-shell ladder oligomers composed of fully conjugated five-and six-membered rings are investigated to describe their open-shell singlet character and their third-order nonlinear optical (NLO) responses using density functional theory calculations. The nature of the repeating structures is shown to modify the multi-radical nature described by multiple diradical characters, the bond-length alternation, and the local aromaticity. The calculation of the third-order NLO properties (gamma, the second hyperpolarizability) reveals that the open-shell ladder oligomers with small multiple diradical characters exhibit the largest. values. At the infinite chain length limit, the static. value per fused-ring is estimated to reach about 3.6 times that of polyacene, and about half that of all-trans-polyacetylene. The present study gives the first detailed clarification of the multi-radical character and the local aromaticity in real multi-radical ladder oligomers, and the first demonstration that these oligomers are efficient NLO candidates with both large. and high rigidity.
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