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

Year: 2025

Type: article

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 .

Source: Computational and Theoretical Chemistry

DOI: 10.1016/j.comptc.2025.115203

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

Institutions: A.E. Arbuzov Institute of Organic and Physical Chemistry, Kazan Federal University

Language: English

Topic: Nonlinear Optical Materials Research

Subfield: Electronic, Optical and Magnetic Materials

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,870

OpenAlex ID: W4409017190

FWCI: 0.652

Cites: 27

Cited by: 4

Related to: 10