Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses

Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties... Pyrazoline are widely being studied due to their potential applications in chemical field. Herein, five pyrazolines compounds were synthesized and characterized spectroscopically using nuclear magnetic resonance techniques (1H NMR &13C NMR) to determine the structures of molecules along-with UV–Visible and infrared (FT-IR) studies for additional spectroscopic support in characterization of entitle synthesized molecules. Unit cells, specific space groups, bond lengths, bond angles and hydrogen bonding interactions were determined by the x-ray diffraction studies. Further, computational study of compounds with B3LYP/6–311 + G(d,p) level were carried out to explore optimized geometry, spectroscopic data for FT-IR, frontier molecular orbitals (FMOs) and non-linear optical (NLO) parameters. While, UV–Vis spectral were performed by TD-DFT/B3LYP/6–311 + G(d,p) level. The experimental results of spectroscopic and single crystal studies were compared and found in good agreement with the computational. The global reactivity parameters have been calculated with the help of the energy of FMOs. The order for the total first and second order hyperpolarizabilities of 1–5 is found in the following orders: 1 > 4 > 3 > 5 > 2 and 1 > 4 > 5 > 2 > 3 respectively. Overall, greater NLO response than urea molecule prove that investigated molecules are excellent candidate for NLO applications. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Elsevier

Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses

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Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
1386-1425
D.O.I.
10.1016/j.saa.2018.04.069
Publisher site
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Abstract

Pyrazoline are widely being studied due to their potential applications in chemical field. Herein, five pyrazolines compounds were synthesized and characterized spectroscopically using nuclear magnetic resonance techniques (1H NMR &13C NMR) to determine the structures of molecules along-with UV–Visible and infrared (FT-IR) studies for additional spectroscopic support in characterization of entitle synthesized molecules. Unit cells, specific space groups, bond lengths, bond angles and hydrogen bonding interactions were determined by the x-ray diffraction studies. Further, computational study of compounds with B3LYP/6–311 + G(d,p) level were carried out to explore optimized geometry, spectroscopic data for FT-IR, frontier molecular orbitals (FMOs) and non-linear optical (NLO) parameters. While, UV–Vis spectral were performed by TD-DFT/B3LYP/6–311 + G(d,p) level. The experimental results of spectroscopic and single crystal studies were compared and found in good agreement with the computational. The global reactivity parameters have been calculated with the help of the energy of FMOs. The order for the total first and second order hyperpolarizabilities of 1–5 is found in the following orders: 1 > 4 > 3 > 5 > 2 and 1 > 4 > 5 > 2 > 3 respectively. Overall, greater NLO response than urea molecule prove that investigated molecules are excellent candidate for NLO applications.

Journal

Spectrochimica Acta Part A: Molecular and Biomolecular SpectroscopyElsevier

Published: Sep 5, 2018

References

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