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^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

66 Citations (Scopus)

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.

Original language	English
Pages (from-to)	4409-4412
Number of pages	4
Journal	Journal of Chemical Physics
Volume	119
Issue number	8
DOIs	https://doi.org/10.1063/1.1594181
Publication status	Published - 22 Aug 2003
Externally published	Yes

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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.",

author = "Wang, {Chuan Kui} and Wang, {Yan Hua} and Yan Su and Yi Luo",

year = "2003",

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T2 - A nonmonotonic behavior

AU - Wang, Chuan Kui

AU - Wang, Yan Hua

AU - Su, Yan

AU - Luo, Yi

PY - 2003/8/22

Y1 - 2003/8/22

N2 - 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.

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.

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DO - 10.1063/1.1594181

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 8

ER -

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

Abstract

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