Publication detail

Second-order nonlinear optical properties of Lambda-shaped pyrazine derivatives

Year: 2021

Type of publication: článek v odborném periodiku

Name of source: Dyes and Pigments

Publisher name: Elsevier Science

Place: Oxford

Page from-to: 108850

Titles:

Language	Name	Abstract	Keywords
cze	Nelineární optické vlastnosti druhého řádu derivátů pyrazinu tvaru lambda	Nelineární optické vlastnosti (NLO) série derivátů 4,5-dikyanpyrazinu tvaru L nesoucích N,N-dimethylamino donorní skupinu a systematicky se prodlužující pi-konjugovaný linker byly studovány prostřednictvím UV/vis a Hyper-Rayleigh spektroskopie. Rovněž byly provedeny DFT kalkulace.	Nelineární optické vlastnosti druhého řádu; pyrazin; DFT kalkulace; Kleinman symetrie
eng	Second-order nonlinear optical properties of Lambda-shaped pyrazine derivatives	The linear and nonlinear optical (NLO) properties of a series of A-shaped derivatives containing a 4,5-dicyanopyrazine acceptor unit, N,N-dimethylamino donor groups and systematically enlarged pi-conjugated linkers are investigated by means of UV/Visible and Hyper-Rayleigh scattering spectroscopies. Density functional theory calculations are also carried out to rationalize the magnitude and symmetry of the NLO responses. The results demonstrate that these compounds possess two low-lying excited electronic states close to each other in energy, which are accessible through one-photon optical transitions respectively polarized perpendicular and parallel to the two-fold molecular axis. These two states contribute additively to the first hyperpolarizability, which exhibits a dominant dipolar character. We also show that the NLO responses significantly deviate from Kleinman's index permutation symmetry.	Pyrazines; Nonlinear optics; Hyper-Rayleigh scattering; First hyperpolarizability; Kleinman symmetry; Density functional theory

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