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Title: V-Shaped Methylpyrimidinium Chromophores for Nonlinear Optics
Authors: Achelle, S.
Verbitskiy, E. V.
Fecková, M.
Bureš, F.
Barsella, A.
Robin-le, Guen, F.
Issue Date: 2021
Publisher: John Wiley and Sons Inc
Citation: V-Shaped Methylpyrimidinium Chromophores for Nonlinear Optics / S. Achelle, E. V. Verbitskiy, M. Fecková, et al. — DOI 10.1002/cplu.202100081 // ChemPlusChem. — 2021. — Vol. 86. — Iss. 5. — P. 758-762.
Abstract: A series of four V-shaped methylpyrimidinium salts bearing diphenylamino-electron-donating groups appended at various pyrimidine positions were designed. These chromophores were obtained by regioselective N(1) monomethylation by methyl methanesulfonate of the pyrimidine core. Linear optical properties were studied experimentally and electronic properties were further completed by (TD)-DFT calculations. The second-order nonlinear optical (NLO) properties were also studied using electric field induced second harmonic generation (EFISH) method in chloroform, and all pyrimidinium salts exhibited μβ0>1000×10−48 esu. The 2,4-disubstituted pyrimidinium core is preferred over 4,6-disubstitution as it enhances the NLO response and increases the dipole moment. (E,E)-2,4-Bis[4-(diphenylamino)styryl]-1-methylpyrimidin-1-ium methanesulfonate appears to be the best NLO-phore in chloroform in the series (μβ0=2500×10−48 esu) and a figure of merit μβ0/MW=3.4 10−48 esu mol g−1. © 2021 Wiley-VCH GmbH
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85105769197
PURE ID: 21863430
ISSN: 21926506
DOI: 10.1002/cplu.202100081
metadata.dc.description.sponsorship: VEV is grateful for the financial support for the synthetic part related to compound 3 from the Russian Foundation for Basic Research (Research Project No. 18-29-23045 mk). MF acknowledges the Région Bretagne, France for her Ph.D. funding (HOLED project).
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