化合物[H(1,8-萘啶氮氧化物)_2]ClO_4的合成及其结构研究

Studies on the Synthesis and Structure of Compound [H(napyo)_2]ClO_4

对于芳香胺及其氮氧化物与氢离子形成的化合物[H(Phen)_2]ClO_4、[H(napy)_2]ClO_4、[H(pyo)_2]ClO_4(Phen:邻菲啰啉,napy:1,8-萘啶,pyo:吡啶氮氧化物)等的研究,以往的工作主要限于测定稳定常数和光谱,而对它们的结构尚未进行研究。属于芳香胺氮氧化物类的1,8-萘啶氮氧化物(简称napyo)与金属离子具有很好的配位作用。为了研究napyo同氢离子的作用情况,我们在甲醇介质中制备出未见报道的[H(napyo)_2]ClO_4单晶,研究了它的晶体结构和电子结构。

The single crystal of compound [H(napyo)2]ClO4(napyo is 1,8-naphthyridine-N-oxide) was prepared in methanol medium. The crystal is a monoclinic system with space group P21/c. The unit cell parameters are: a=15. 602(2) A, b=13.027(1) A. c=8. 231(2) A ,A=96. 47(1)°, Z=4. The proton in the compound is bonded to two oxygen atoms of two napyo by the strong hydrogen bond. Both the H-O bonds are 1. 21 A in length. CNDO/2 calculation of charge density and Wiberg bond order for the compound yield the results consistent with the crystallographic data.