4.6 Article

Synthesis, spectroscopic characterization, optical, second harmonic generation and DFT analysis of 4-isopropylbenzaldehyde derived hydrazone

期刊

JOURNAL OF MOLECULAR STRUCTURE
卷 1251, 期 -, 页码 -

出版社

ELSEVIER
DOI: 10.1016/j.molstruc.2021.132068

关键词

4-isopropylbenzaldehyde-derived hydrazone; Optical properties; SHG analysis; Thermal analysis; Hirshfeld surface

资金

  1. program of Jiangsu Distinguished Professor
  2. Initial research fund of highly specialized personnel from Jiangsu University [4111370003]
  3. Innovation/Entrepreneurship Program of Jiangsu Province

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In this study, a new hydrazone compound IBMB was synthesized and thoroughly analyzed using various techniques. Both experimental and theoretical results demonstrated that IBMB has excellent nonlinear optical properties and a stable molecular structure.
In this work, a new hydrazone (E)-N'-(4-isopropylbenzylidene)-4-methoxybenzohydrazide (IBMB) was synthesized via condensation of 1:1 molar ratio of 4-isopropylbenzaldehyde and 4-methoxybenzohydrazide in ethanol. The molecular structure, composition and thermal property of IBMB were analyzed using FT-IR, NMR (H-1 and C-13), GC-MS, powder XRD, elemental analysis and TG/DTA techniques. The structure was elucidated by single crystal XRD analysis and the crystals belong to orthorhombic system with noncentrosymmetric space group P2(1)2(1)2(1), resulting in highly translucent and nonlinear optical properties. The direct and indirect bandgap energies were evaluated by utilizing Kubelka-Munk algorithm. The efficiency of IBMB in terms of nonlinear optical (NLO) activity was verified and the hydrazone displayed higher NLO activity compared to that of reference materials, as determined by second harmonic generation and molecular hyperpolarizability measurements. Computational studies using density functional theory (DFT) at B3LYP/6-31G(d,p) level of theory were performed for elucidation of the structural parameters, Mulliken population analysis, frontier molecular orbital analysis, UV-Vis absorption spectra and NLO properties of IBMB. Consequently, a good concurrence between the experimental and the DFT results was achieved. Global reactivity parameters were determined using the frontier molecular orbital energies and revealed that IBMB was reasonably stable and more reactive. Mulliken population, Hirshfeld surfaces and fingerprint plot analyses confirmed the presence of inter and intramolecular interactions, contributing superior nonlinearity of crystals. (C) 2021ElsevierB.V. Allrightsreserved.

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