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Updated: Aug 24, 2025

Electroactive Polymer Nanoparticles Exhibiting Photothermal Properties
Published on: January 8, 2016
Bromine Substitution Effect on Structure, Reactivity, and Linear and Third-Order Nonlinear Optical Properties of
Antônio Sérgio Nakao Aguiar1, Viviane Dias Dos Santos1, Igor Dalarmelino Borges1
1Grupo de Química Teórica e Estrutural de Anápolis, Universidade Estadual de Goiás, Anápolis75143-190, GO, Brazil.
Abstract:
The structural and electronic properties of 2,3-dimethoxybenzaldehyde (2,3-DMB), 5-bromo-2,3-dimethoxybenzaldehyde (5-BRB), and 6-bromo-2,3-dimethoxybenzaldehyde (6-BRB) were extensively discussed with emphasis on linear and nonlinear optical responses. The intermolecular interactions were comparatively studied by Hirshfeld surfaces, quantum theory of atoms in molecules (QTAIM), and natural bond orbitals (NBOs), indicating that bromine substitution decreases the H···H and C···H contacts and increases H···Br and Br···Br closed-shell interactions on crystalline arrangements. The frontier molecular orbitals and molecular electrostatic potential map, carried out at the CAM-B3LYP/6-311++G(d,p) level of theory, showed that the kinetic stability occurs in the increasing order 6-BRB < 5-BRB < 2.3-DMB. The bromine atom has a beneficial effect on the nonlinear third-order susceptibility of 2,3-DMB, with theoretical predictions of 89.54 ×10-22 and 83.15 ×10-22 (m/V)2 for 6-BRB and 5-BRB, respectively. These findings were favorably compared with available theoretical and experimental data of other organic crystals that may be promising as NLO materials.
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