Synthesis, Spectral analysis and Computational Studies of Novel S-benzyl--N-(5-bromo-2-hydroxy-3-methoxyphenylmethylene)dithiocarbazate Schiff base

Registration ID: IJNRD_185529

Published ID: IJNRD2301018

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Bhupendra Singh Kushwah, D. Kumar, Rayees Ahmad Bhat, Arvind kumar, Aftab Alam

Schiff base, DFT, MESP, Dithiocarbazate, DFT/B3LYP.

Schiff bases or azomethenes are most valuable group of biomolecules, there novel synthesized dithiocabazate derivatives have been found to reveal both remarkable biological activities and other variety of valuable applications. A hard-soft nitrogen-sulphur containing Novel Schiff base derived from 5-bromo,2-hydroxy-3-methoxy benzaldehyde and S-benzyl dithiocarbazate was prepared by condensation method from their equivalent molar amounts. The structure of prepared compounds was investigated by UV-Vis, FT-IR, 1H-NMR and the thermal stability of the Schiff base was obtained upto 800 0c in inert nitrogen atmosphere. Theoretical calculations geometry optimization, UV-Vis, FT-IR, 1H-NMR & MESP were performed by DFT method at DFT/B3LYP basis set for comparable conformity with experimental results, simultaneously theoretical investigations like Mulliken atomic charges & dipole moment has been accomplished by two different theoretical methods i,e Semi-empirical AM1, PM3, PM6, and DFT/B3LYP Quantum chemical methods for the crosscheck of the results obtained from required quantum chemicals methods.

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Bhupendra Singh Kushwah, D. Kumar, Rayees Ahmad Bhat, Arvind kumar, & Aftab Alam (January-2023). Synthesis, Spectral analysis and Computational Studies of Novel S-benzyl--N-(5-bromo-2-hydroxy-3-methoxyphenylmethylene)dithiocarbazate Schiff base . INTERNATIONAL JOURNAL OF NOVEL RESEARCH AND DEVELOPMENT, 8(1), a125-a135. https://ijnrd.org/papers/IJNRD2301018.pdf

Volume 8 Issue 1, January-2023

Pages : a125-a135

Paper Reg. ID: IJNRD_185529

Published Paper Id: IJNRD2301018

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Research Area: Engineering

Author Type: Foreign Author

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Published Paper PDF: https://ijnrd.org/papers/IJNRD2301018.pdf

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Journal Name: INTERNATIONAL JOURNAL OF NOVEL RESEARCH AND DEVELOPMENT(IJNRD)

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