Deeper Insights on the Nonlinear Optical Properties of O-acylated Pyrazoles

被引：14

作者：

Hadji, Djebar ^{[1
,2
]}

Bensafi, Toufik ^{[1
]}

机构：

[1] Univ Saida Dr Moulay Tahar, Fac Sci, Dept Chem, Saida 20000, Algeria

[2] Univ Saida Dr Moulay Tahar, Modeling & Calculat Methods Lab, Saida 20000, Algeria

来源：

JOURNAL OF ELECTRONIC MATERIALS | 2024年 / 53卷 / 04期

关键词：

Pyrazole; heterocyclic; acyl; nonlinear optics; charge transfer; DENSITY-FUNCTIONAL THEORY; MOLECULAR-STRUCTURE; HOMO-LUMO; SPECTROSCOPIC CHARACTERIZATION; ZN(II) COMPLEXES; DFT CALCULATIONS; DERIVATIVES; SPECTRA; POLARIZABILITIES; PERFORMANCE;

D O I：

10.1007/s11664-024-10954-9

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

In this computational study, first-principles calculations based on density functional theory are successfully employed to study the linear and nonlinear optical properties of four pyrazole analogues, which are scaffold molecules and influential families of N-heterocycles due to their proven applicability. We calculate and discuss their dipole moment, energy gap, polarizability, and first hyperpolarizability to elucidate the nonlinear optical activity of the four O-acylated pyrazoles in a detailed manner. The theoretical energy gap is estimated at around 2.4 to 2.8 eV. These pyrazoles exhibit efficient hyper-Rayleigh scattering hyperpolarizability, calculated to be 1839.25 and 1834.29 a.u. at the PBE0 and BVP86 functionals, respectively. This investigation shows the potential of these O-acylated pyrazoles as candidates for nonlinear optics applications.

引用

页码：1731 / 1737

页数：7

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