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Updated: Apr 16, 2026

Facile Preparation of 4-Substituted Quinazoline Derivatives
Published on: February 15, 2016
Synthesis, spectral analysis, structural elucidation and quantum chemical studies of
Zarife Sibel Şahin1, Hülya Şenöz2, Habibe Tezcan3
1Department of Energy Systems Engineering, Faculty of Engineering and Architecture, Sinop University, 57000 Sinop, Turkey.
Abstract:
The title compound, (E)-methyl-4-[(2-phenylhydrazono)methyl]benzoate, (I), (C15H14N2O2), has been synthesized by condensation reaction of methyl-4-formylbenzoate and phenylhydrazine. The compound has been characterized by elemental analysis, IR, (1)H NMR, (13)C NMR, UV-Vis spectroscopies and single crystal X-ray diffraction techniques. Optimized molecular structure, harmonic vibrational frequencies, (1)H and (13)C NMR chemical shifts have been investigated by B3LYP/6-31G(d,p) method using density functional theory (DFT). Global chemical reactivity descriptors, natural population analysis (NPA), thermodynamic and non-linear optical (NLO) properties have also been studied. The energetic behavior of the compound has been examined in solvent media using the integral equation formalism polarizable continuum model (IEF-PCM).
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