Authors :
Bhupendra Singh Kushwah; D. Kumar, Arvind kumar, Aftab Alam; Rayees Ahmad Bhat
Volume/Issue :
Volume 7 - 2022, Issue 12 - December
Google Scholar :
https://bit.ly/3IIfn9N
Scribd :
https://bit.ly/3vNN1qt
DOI :
https://doi.org/10.5281/zenodo.7514539
Abstract :
:- 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 Smethyldithiocarbazate 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 0
c in inert nitrogen
atmosphere. Theoretical calculations geometry
optimization,FT-IR, HOMO-LUMO,&MESP were
performed by DFT method at DFT/B3LYP basis set for
comparable conformity with experimental results,
simultaneously theoretical investigationslike 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
Keywords :
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 Smethyldithiocarbazate 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 0
c in inert nitrogen
atmosphere. Theoretical calculations geometry
optimization,FT-IR, HOMO-LUMO,&MESP were
performed by DFT method at DFT/B3LYP basis set for
comparable conformity with experimental results,
simultaneously theoretical investigationslike 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
Keywords :
Schiff base, DFT, MESP, Dithiocarbazate, DFT/B3LYP.
