Exploring the NLO Properties of Brominated Dimethoxybenzaldehydes: From Synthesis to Molecular Modeling.

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⁽³⁾). By employing a Supermolecule (SM) approach to model the crystalline e

SUBMITTER: Valverde C 

PROVIDER: S-EPMC12415829 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature