FT-IR and FT-Raman investigation, quantum chemical studies, molecular docking study and antimicrobial activity studies on novel bioactive drug of 1-(2,4-Dichlorobenzyl)-3-[2-(3-(4-chlorophenyl)-5-(4-(propan-2-yl)phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-oxo-4,5-dihydro-1,3-thiazol-5(4H)-ylidence]-2,3-dihydro-1H-indol-2-one

Abstract

Density functional theory (DFT) approach has become one of the most cost-effective means to investigate the molecular structure and vibrational spectra are finding widespread use in the applications related to biological systems. Investigations (experimental and calculated) on the molecular structure, electronic and characteristics of 1-(2,4-Dichlorobenzyl)-3- [2-(3-(4-chlorophenyl)-5-(4-(propan-2-yl)phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-oxo-4,5-dihydro-1,3-thiazol-5(4H)-ylidence]-2,3-dihydro-1H-indol-2-one (DCPTI) are reported in this work. The structure of the molecule was optimized and structural characteristics were determined by DFT using the B3LYP method with 6-31G(d,p) and 6-311G(d,p) basis sets. The detailed vibrational assignments were made on the basis of potential energy distribution. A good coherence between the observed and calculated spectra was achieved. The intramolecular charge transfer was calculated by means of natural bond orbital analysis. Besides, the HOMO-LUMO, MEP, MAC-NAC, RDG and ELF were performed. In this review, the present thiazol derivatives for fighting against bacteria and fungi, spectral and quantum chemical calculations are also discussed.