Electron structure investigation of 3-iodo-5-nitro-4-hydroxybenzonitrile and some of its derivatives

Abstract A new synthesis for Nitroxynil has been elaborated. The IR and UV spectra of Nitroxynil have been measured and the π-electron properties were calculated by the quantum chemical PPP and MIM methods. The UV bands have been assigned and the pK a value was calculated from the pH dependence of the spectrum. Certain parameters needed for the calculation have been optimized with the aid of some subsystems of the Nitroxynil. The strong red shift occuring in alkaline media as well as in aqueous and dilute alcoholic solutions is interpreted by the ionization of hydroxy group and is justified by theoretical calculations