Design of novel nonlinear optical chromophores with multiple substitutions

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出版日

DOI 10.1039/A903535D

インパクトファクター 3.676

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要旨

The molecular first hyperpolarizabilities (β) and electronic properties of some tetra-substituted benzenes/pyrazines which can be described as 1,2-didonor-4,5-diacceptor-benzenes/2,3-didonor-5,6-diacceptor-pyrazines have been investigated by employing an AM1/FF and ZINDO/S-CI approach. It is found that these multiple substituted chromophores possess large β values which may be attributed to the positive contribution of the off-diagonal tensorial component βxyy. Two novel chromophores (1 and 2) containing lengthened conjugation and thermally stable imidazole rings are designed under such a multiple substitutions principle. Chromophore 1 shows a very large µβ0 value of approximately 3900×10-48 esu. The theoretical calculation and preliminary experimental results indicate that a good nonlinearity–transparency–thermal stability trade-off is achieved for chromophore 2, which possesses a µβ0 of 555×10-48 esu, a rather blue-shifted absorption peak at 384 nm in THF and a high decomposition temperature (Td) of 377°C.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Design of novel nonlinear optical chromophores with multiple substitutions

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Physical Chemistry Chemical Physics

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