DFT EFFICIENCY IN DETERMINATION OF -DIKETONES PROTON CHEMICAL SHIFT

Prediction of properties of H-bonding is one of the most important subjects in science forbetter understanding the nature of the bond. Formation of H-bond affects the chemical; andphysical properties of materials, which could be studied by numerous techniques, such asspectroscopy, thermodynamics, and theoretical calculations. Therefore, investigations ofcorrelations between different properties of molecules with their H-bond strength is ofimportance for many investigators in all branches of bio-sciences. One of the most valuableproperties of H-bonded systems is the proton chemical shift of the proton engaged in the Hbond[1-9].