NLO response of derivatives of benzene, stilbene and diphenylacetylene:MP2 and DFT calculations

doi:10.1016/j.cjche.2016.09.001

Chinese Journal of Chemical Engineering ›› 2017, Vol. 25 ›› Issue (6): 800-808.DOI: 10.1016/j.cjche.2016.09.001

• 第25届中国过程控制会议专栏 • 上一篇下一篇

NLO response of derivatives of benzene, stilbene and diphenylacetylene:MP2 and DFT calculations

A. M. Elhorri, M. Zouaoui-Rabah

Laboratoire de Microscopie, Microanalyse et Spectroscopie Moléculaire, Faculty of Sciences, Djillali Liabes University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria

出版日期:2017-06-28 发布日期:2017-08-02
通讯作者: A.M.Elhorri,E-mail address:a.melhorri@yahoo.fr

NLO response of derivatives of benzene, stilbene and diphenylacetylene:MP2 and DFT calculations

A. M. Elhorri, M. Zouaoui-Rabah

Laboratoire de Microscopie, Microanalyse et Spectroscopie Moléculaire, Faculty of Sciences, Djillali Liabes University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria

Online:2017-06-28 Published:2017-08-02

摘要/Abstract

摘要： MP2 method and different functionals such as M06-HF, M06-2X, CAM-B3LYP, PBE0, B3LYP and M06L incorporating different XC amounts were used to calculate the static first hyperpolarizabilies β(0) of eight molecules which are derivatives of benzene, stilbene and diphenylacetylene. The values were then compared to the experimental ones. The M06-2X functional was then selected for further calculations. NBO calculations were also performed to define the intramolecular charge transfer in each molecule. TD-DFT calculations were performed taking into account the solvent effect using the IEF-PCM formalism. Some parameters characterizing the vertical transitions such as the wavelength of the maximum absorption λ_max were compared to the experimental ones. Finally, solvation Gibbs free enthalpy ΔG_solv values have also been examined in order to determine which the specific solvent for a given molecule is.

关键词: First hyperpolarizability, DFT, TD-DFT, Push-pull molecules, NBO, Charge transfer

Abstract: MP2 method and different functionals such as M06-HF, M06-2X, CAM-B3LYP, PBE0, B3LYP and M06L incorporating different XC amounts were used to calculate the static first hyperpolarizabilies β(0) of eight molecules which are derivatives of benzene, stilbene and diphenylacetylene. The values were then compared to the experimental ones. The M06-2X functional was then selected for further calculations. NBO calculations were also performed to define the intramolecular charge transfer in each molecule. TD-DFT calculations were performed taking into account the solvent effect using the IEF-PCM formalism. Some parameters characterizing the vertical transitions such as the wavelength of the maximum absorption λ_max were compared to the experimental ones. Finally, solvation Gibbs free enthalpy ΔG_solv values have also been examined in order to determine which the specific solvent for a given molecule is.

Key words: First hyperpolarizability, DFT, TD-DFT, Push-pull molecules, NBO, Charge transfer

A. M. Elhorri, M. Zouaoui-Rabah. NLO response of derivatives of benzene, stilbene and diphenylacetylene:MP2 and DFT calculations[J]. Chinese Journal of Chemical Engineering, 2017, 25(6): 800-808.

A. M. Elhorri, M. Zouaoui-Rabah. NLO response of derivatives of benzene, stilbene and diphenylacetylene:MP2 and DFT calculations[J]. Chin.J.Chem.Eng., 2017, 25(6): 800-808.

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NLO response of derivatives of benzene, stilbene and diphenylacetylene:MP2 and DFT calculations

NLO response of derivatives of benzene, stilbene and diphenylacetylene:MP2 and DFT calculations

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