PREPARATION, CRYSTAL-STRUCTURE AND QUANTU M-CHEMICAL INVESTIGATION OF[K(NTO)(H2O)]

[K(NTO)(H2O)] was prepared by mixing the aqueous solution of 3-nitro-1 ,2,4-triazol-5-onate (NTO) and potassium hydroxide and characterized b y TG, elemental analysis and IR measurement. The crystal structure of [K(NTO)(H2O)] was determined by single crystal diffraction analysis. T he crystal is monoclinic,space group P2(1)/n with crystal parameters o f a=0.6408(1), b=0.8218(1), c=1.2626(1)nm, beta=100.63 degrees(1), V=0 .6535(1) nm(3), Z=4, D-c=1.892g.cm(-3), mu=0.785mm(-1), F (000)=376. T he final R is 0.0246. The EHMO calculation shows that the title compou nd forms a complex mainly through static electric attraction force. K atom combines more strongly with NTO ring than with H2O, which predict s that H2O has the priority to leave when [K(NTO)(H2O)] is heated.