Abstract
We have synthesized pyrazole-carboxamides compounds; N [(1E)-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl) methylene]-2-(6-methoxy)-2-naphthyl)-propionyl hydrazide (4), N-[(1E)-(1,3-diphenyl-1H-pyrazol-4-yl) methylene]-2-(6-methoxy-2-naphthyl) propionyl hydrazide (5), 2-(6-Methoxy-naphthalen-2-yl)-1-(3-phenyl-pyrazol-1-yl) propan-1-one (6), 2-(6-Methoxy-naphthalen-2-yl) -1-(5-phenyl-2,3-dihydro-pyrazol-1-yl) propan-1-one (7) and 2-(6-methoxynaphthalen-2-yl)-N-{4-[3-(4-methoxyphenyl)-acryloyl)]-phenyl}-propionamide (8) then characterized by IR, H-1-NMR and C-13-NMR techniques. Moreover two new hydrazide compounds have been designed. All the investigated compounds have been optimized by using density functional theory (DFT) at B3LYP/6-31G* level of theory. The electronic and charge transfer properties have been explained on the basis of highest occupied molecular orbitals (HOMOs), lowest unoccupied molecular orbitals (LUMOs) and density of states (DOS). The absorption spectra have been computed by using time dependent density functional theory (TDDFT) at TD-B3LYP/6-31G* level of theory. The 6 and 8 would be more stable due to less susceptible to oxidation with the significantly lowered LUMO energy levels. In 8, smaller HOMO-LUMO energy gap resulting red shift suggesting it would have better electron delocalization character than others.