• Mahil Rani. S
• Viola Rose. S

In the present study, Quantum chemical calculations of geometrical structure and vibrational wavenumbers of 3-(2-phenylaminothiazol-5-oyl)pyridine were done by ab initio HF and density functional (DFT/B3LYP) method with 6-31G basis set. The calculated geometric criterion of 3-(2-phenylaminothiazol-5-oyl)pyridine are presented. The exact diagnosis of the infrared spectra of 3-(2-phenylaminothiazol-5-oyl)pyridine are also reported. The molecular orbital picture and theoretical molecular frontier orbital energies of the compound have been calculated using density functional method. The molecular HOMOs and LUMOs generated via HF and B3LYP method have been outlined.

DFT, HOMO,LUMO,Docking

"SYNTHESIS, DFT, HOMO-LUMO, VIBRATIONAL AND DOCKING STUDIES OF 3-(2-PHENYLAMINOTHIAZOL-5-OYL)PYRIDINE ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 6, page no.700-706, June 2019, Available :http://www.jetir.org/papers/JETIR1906W90.pdf

"SYNTHESIS, DFT, HOMO-LUMO, VIBRATIONAL AND DOCKING STUDIES OF 3-(2-PHENYLAMINOTHIAZOL-5-OYL)PYRIDINE ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 6, page no. pp700-706, June 2019, Available at : http://www.jetir.org/papers/JETIR1906W90.pdf