Synthesis, crystal structure, Hirshfeld surface, nonlinear optical properties and computational studies of Schiff based (E)-N'-(2,4-dimethoxybenzylidene) benzohydrazide single crystals for optoelectronic applications

被引：0
作者：
V. Saraswathi
S. Agilan
N. Muthukumarasamy
Vivek K. Gupta
M. Suresh
P. Peulakumari
Dhayalan Velauthapillai
机构：
[1] Coimbatore Institute of Technology,Department of Physics
[2] University of Jammu,Post
[3] Morappur Kongu Arts and Science College,Graduate Department of Physics
[4] Chikkanna Government Arts College,Department of Chemistry
[5] Western Norway University of Applied Sciences,Department of Physics
来源：
Optical and Quantum Electronics | 2022年 / 54卷
关键词：
Schiff base; Hirshfeld surface; UV–Vis; NLO; DFT;
D O I：
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中图分类号：
学科分类号：
摘要：
Optically transparent organic single crystals of (E)-N'-(2,4-dimethoxybenzylidene) benzohydrazide (DMBBH) have been grown by slow evaporation technique. The detailed crystal structure of DMBBH was determined from Single crystal X-ray diffraction (SCXRD) study. The presence of active functional groups in the compound was identified by the experimental and computational Fourier transform infrared (FTIR) and NMR analyses. The UV–Vis Spectrum reveals the optical transparency of the grown crystal in the visible region. The natural bond orbital (NBO) analysis results show that the interaction between the donor π(C2-C7) and acceptor π*(C1-N8) has the highest stabilization energy (111.9 kJ/mol) and it shows the hyperconjugation within the –CONH‒ group. The first order hyperpolarizability value β0 = 2.8501 × 10–30 esu of the synthesized compound was eight times greater than that of urea (0.3728 × 10–30 esu). The Z-scan approach revealed the nonlinear optical (NLO) behaviour and optical limiting characteristics of the molecule.
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