ArticleThe journal of physical chemistry. A2025
Exploring the NLO Properties of Brominated Dimethoxybenzaldehydes: From Synthesis to Molecular Modeling.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The development of multifunctional organic compounds with advanced optical properties is crucial for technological advancements in photonic devices. In this study, we synthesize and characterize three brominated dimethoxybenzaldehyde derivatives: 4,5-dibromo-2,3-dimethoxybenzaldehyde (IB1), 2,3-dibromo-5,6-dimethoxybenzaldehyde (IB2), and 4,6-dibromo-2,3-dimethoxybenzaldehyde (IB3). Single-crystal X-ray diffraction reveals that the positional variation of bromine atoms significantly influences molecular geometry and electronic configurations. The DFT calculations at the CAM-B3LYP/aug-cc-pVTZ level provide insights into their electronic properties and third-order nonlinear optical (NLO) susceptibilities (χ
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