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Isomeric indolizine-based π-expanded push–pull NLO-chromophores: Synthesis and comparative study.

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Title: Isomeric indolizine-based π-expanded push–pull NLO-chromophores: Synthesis and comparative study.
Authors: Kalinin, Alexey A.1 kalesha007@mail.ru, Yusupova, Gulshat G.1 gulshat@iopc.ru, Burganov, Timur I.1 timk90@mail.ru, Dudkina, Yulia B.1 dudkinayu@iopc.ru, Islamova, Liliya N.1 nailisllil1989@mail.ru, Levitskaya, Alina I.1 april-90@mail.ru, Khamatgalimov, Ayrat R.1 ayrat_kh@iopc.ru, Katsyuba, Sergey A.1 katsyuba@iopc.ru, Budnikova, Yulia H.1 yulia@iopc.ru, Balakina, Marina Yu.1 mbalakina@yandex.ru
Source: Journal of Molecular Structure. Mar2018, Vol. 1156, p74-82. 9p.
Subjects: Metastable states, Chromophores synthesis, Density functional theory, Thermal stability, Chemical decomposition
Abstract: Two series of isomeric indolizine-based chromophores with isophorone rings as a π-bridge have been synthesized and systematically investigated. The chromophores have a high thermal stability: the decomposition temperature is above 238 °C. For isomers with 1-methyl-2-phenylindolizin-3-yl (MPI-3) donor group higher values of β are predicted in comparison with those having 3-methyl-2-phenylindolizin-1-yl (MPI-1) donor group. This is in good agreement with the experimental and theoretical values of the HOMO-LUMO energy gap. Indolizine-based chromophores with barbituric acceptor and isophorone moieties in the π-bridge demonstrate the combination of good characteristics. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
Description
Abstract:Two series of isomeric indolizine-based chromophores with isophorone rings as a π-bridge have been synthesized and systematically investigated. The chromophores have a high thermal stability: the decomposition temperature is above 238 °C. For isomers with 1-methyl-2-phenylindolizin-3-yl (MPI-3) donor group higher values of β are predicted in comparison with those having 3-methyl-2-phenylindolizin-1-yl (MPI-1) donor group. This is in good agreement with the experimental and theoretical values of the HOMO-LUMO energy gap. Indolizine-based chromophores with barbituric acceptor and isophorone moieties in the π-bridge demonstrate the combination of good characteristics. [ABSTRACT FROM AUTHOR]
ISSN:00222860
DOI:10.1016/j.molstruc.2017.11.077