Theoretical estimations of dynamic first hyperpolarizability of D-π-A chromophores with fused (azinylmethylene)malononitrile macroacceptors

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2025-06-01 Epub Date: 2025-03-29 DOI:10.1016/j.comptc.2025.115203

Alina I. Levitskaya , Olga D. Fominykh , Alexey A. Kalinin , Marina Yu. Balakina

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Abstract

DFT study of nonlinear-optical chromophores Q′, Q_Ph, PP1 and Q_on with fused (azinylmethylene)malononitrile macro-acceptors (azine is quinoline, quinoxaline, pyridopyrazine and quinoxaline-2-one) is performed. Small effect of conformation on the first hyperpolarizability, β, values is demonstrated. The solvent effect on the molecular polarizabilities is considered by the example of dioxane and dichloromethane both for static and dynamic cases. The ratios of β(2ω) for the cases solvent/gas increase gradually in a series Q′, Q_Ph, PP1 and Q_on correlating with azine moiety aromaticity decrease. The highest β(2ω), 2655⋅10⁻³⁰ esu, is obtained for Q_on in dichloromethane.

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融合（azinyl亚甲基）丙二腈大受体的D-π-A发色团动态第一超极化率的理论估计

对非线性光学发色团Q′、QPh、PP1和Qon与融合的（azinyl亚甲基）丙二腈宏观受体（azine为喹啉、喹诺啉、吡啶吡嗪和喹诺啉-2- 1）进行了DFT研究。证明了构象对第一超极化率β值的影响很小。以二氧六烷和二氯甲烷为例，在静态和动态情况下考虑了溶剂对分子极化率的影响。溶剂/气体的β(2ω)比值Q′逐渐增大，QPh、PP1和Qon随azine部分芳香性的降低而减小。Qon在二氯甲烷中的β(2ω)最高，为2655⋅10−30 esu。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.