Quantum Chemical and spectroscopic (FT-IR, FT Raman, NMR and UV) analysis of Antibiotic drug Sulfachloropyridazine
ShaikJaheerBasha1, S.P. Vijaya Chamundeeswari2, H.Umamahesvari3
1Shaik Jaheer Basha, Centre for Crystal Growth. VIT University, Vellore (Tamil Nadu), India.
2S.P. Vijaya Chamundeeswari, Centre for Crystal Growth. VIT University, Vellore (Tamil Nadu), India.
3H. Umamahesvari, Department of Physics, Sreenivasa Institute of Technology and Management Studies (Autonomous), Chittoor (Andra Pradesh), India.
Manuscript received on 18 April 2019 | Revised Manuscript received on 25 April 2019 | Manuscript published on 30 April 2019 | PP: 1135-1149 | Volume-8 Issue-4, April 2019 | Retrieval Number: D6161048419/19©BEIESP
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© The Authors. Blue Eyes Intelligence Engineering and Sciences Publication (BEIESP). This is an open access article under the CC-BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
Abstract: Quantum chemical calculations of optimized parameters, vibrational wavenumbers and energies of sulfa chloro pyridazine [4-amino-N-(6-chloro-3-pyridazinyl)-benzenesulfonamide] was carried out by using the techniques of FTIR and NMR combined with DFT calculations at the Becke3LeeYangPar level with 6-311G (d, p) basis set. The calculated vibrational data were observed to be in great concurrence with the experimental results. Natural bonding orbital analysis revealed important details of the electronic structure and dominant intramolecular interactions in 4-Amino-N-(6-chloro-3-pyridazinyl)-benzenesulfonamide. The difference between highest occupied and lowest unoccupied molecular orbitals showed that charge transfer occurs within the molecule. In addition, molecular electrostatic potential charge analysis was additionally researched.
Keywords: Sulfachloropyridazine, Vibrational Spectra, HOMO-LUMO, TD-DFT
Scope of the Article: Bio-Science and Bio-Technology