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 : 2025-03-29 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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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.