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2. Applications of hypervalent iodine(III) reagents in constructing ortho-iodo aromatic ethers

Author

Cui Xiao-Rui, Hou Bao-Hua, Zhai Yang-Yang, Sun Yan-Feng, Li Xue-Yan, Gong Xue-Yun, Wang Ke-Yang, Liu Peng-Wei, Zhou De-Jun, and Wang Zhen-Hui

Subjects
chemistry, Reagent, Hypervalent molecule, chemistry.chemical_element, Organic chemistry, General Chemistry, Iodine
Abstract

A one-pot method for the synthesis of aromatic ethers using hypervalent iodine(III) reagents obtained from the corresponding iodoaryl compounds is developed. In this concise method, six diaryl ethers and three heterocyclic aromatic ethers are synthesized in good yields. Furthermore, possible mechanisms for the syntheses of the hypervalent iodine reagents and construction of the aromatic ethers are proposed.

Published
2021
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8. Effects of Structural Fluctuations on Two-Photon Absorption Activity of Interacting Dipolar Chromophores

Author

Zhao, Ke, Liu, Peng-Wei, Wang, Chuan-Kui, Luo, Yi, Zhao, Ke, Liu, Peng-Wei, Wang, Chuan-Kui, and Luo, Yi

Abstract

One- and two-photon absorption properties of organic chromophores consisting of interacting dipolar branches have been studied using density functional response theory in combination with molecular dynamics simulation. Effects of dipole interaction on optical absorptions have been examined. The importance of solvent effects on optical properties of charge-transfer states is explored by means of polarizable continuum model. It is found that for the interacting dipolar molecule with flexible conformations in solutions, the structural fluctuations can result in new spectral features or significant broadening of one-photon absorption spectrum. Our study highlights again the usefulness of the combined quantum chemical and molecular dynamics approach for modeling two-photon absorption materials in solutions., QC 20101206 Uppdaterad från submitted till published.

Published
2010
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10. Applications of molecular dynamics simulation in nonlinear optics

Author

Han Guang-Chao, Liu Peng-Wei, and Zhao Ke

Subjects
Nonlinear system, Molecular dynamics, Chemistry, Chemical physics, Computational chemistry, Electric field, Poling, Physics::Optics, General Physics and Astronomy, Nonlinear optics, Absorption (electromagnetic radiation), Local field, Two-photon absorption
Abstract

Organic nonlinear optical molecular materials have a number of important applications in frequency transformation, electrooptic modulation, two-photon absorption and so on. In this paper, we introduce the main applications of molecular dynamics simulation in theoretical study on nonlinear optical properties of organic molecules, including the electric field poling effects, the local field factors, the nonlinear susceptibilities, and the two-photon absorption. In addition, the important roles played by molecular dynamics simulation in the study of solvent and aggregation effects are also illustrated in combination with the recent research.

Published
2011
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