Solvent dependence of solvatochromic shifts and the first hyperpolarizability of para-nitroaniline: A nonmonotonic behavior

Chuan Kui Wang; Yan Hua Wang; Yan Su; Yi Luo

doi:10.1063/1.1594181

Solvent dependence of solvatochromic shifts and the first hyperpolarizability of para-nitroaniline: A nonmonotonic behavior

Chuan Kui Wang
, Yan Hua Wang
, Yan Su
, Yi Luo^*

^*此作品的通讯作者

Shandong Normal University
KTH Royal Institute of Technology

科研成果: 期刊稿件 › 文章 › 同行评审

68 引用（Scopus）

摘要

The nonmonotonic behavior of the solvatochromic shifts and the first hyperpolarizability of pNA with respect to the polarity of the solvents were theoretically confirmed. Accurate results for the properties under investigations were obtained by using the DFT/B3LYP/PCM. The significant contributions of the hydrogen bonding on the electronic structures of pNA were theoretically revealed.

源语言	英语
页（从-至）	4409-4412
页数	4
期刊	Journal of Chemical Physics
卷	119
期	8
DOI	https://doi.org/10.1063/1.1594181
出版状态	已出版 - 22 8月 2003
已对外发布	是

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title = "Solvent dependence of solvatochromic shifts and the first hyperpolarizability of para-nitroaniline: A nonmonotonic behavior",

abstract = "The nonmonotonic behavior of the solvatochromic shifts and the first hyperpolarizability of pNA with respect to the polarity of the solvents were theoretically confirmed. Accurate results for the properties under investigations were obtained by using the DFT/B3LYP/PCM. The significant contributions of the hydrogen bonding on the electronic structures of pNA were theoretically revealed.",

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T2 - A nonmonotonic behavior

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AU - Su, Yan

AU - Luo, Yi

PY - 2003/8/22

Y1 - 2003/8/22

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AB - The nonmonotonic behavior of the solvatochromic shifts and the first hyperpolarizability of pNA with respect to the polarity of the solvents were theoretically confirmed. Accurate results for the properties under investigations were obtained by using the DFT/B3LYP/PCM. The significant contributions of the hydrogen bonding on the electronic structures of pNA were theoretically revealed.

UR - https://www.scopus.com/pages/publications/0041379267

U2 - 10.1063/1.1594181

DO - 10.1063/1.1594181

M3 - Article

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JF - Journal of Chemical Physics

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Solvent dependence of solvatochromic shifts and the first hyperpolarizability of para-nitroaniline: A nonmonotonic behavior

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