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Updated: Sep 17, 2026

Synthesis of pH Dependent Pyrazole, Imidazole, and Isoindolone Dipyrrinone Fluorophores using a Claisen-Schmidt Condensation Approach
Published on: June 10, 2021
Isoniazid nitrate: synergistic dual π-conjugation triggering prominent second-harmonic generation
Yang Chi1, Ya-Ping Zhao1, Sheng-Ping Guo2
1School of Chemistry and Chemical Engineering, Qufu Normal University, Qufu 273165, P. R. China. yang.chi@hotmail.com.
Abstract:
Nonlinear optical (NLO) crystals are among the key materials in laser science and technology. In the present work, an NLO crystal, isoniazid nitrate (C6H8N3O)NO3, composed of a π-conjugated organic cation (C6H8N3O+) and an inorganic nitrate anion (NO3-), was synthesized via a dual π-conjugation-driven synergistic strategy. This crystal exhibits a remarkable second-harmonic generation (SHG) response (∼2.1 × KH2PO4) and a large birefringence (0.279 at 546.1 nm). In-depth theoretical calculations reveal that the favorable SHG performance originates from the π-conjugated orbitals formed by p-orbitals, while bonding electrons and s-orbital electrons contribute negligibly to the SHG effect. This work provides a case study for the systematic investigation of the dual π-conjugation strategy in both experimental implementation and theoretical exploration.
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