Acta Chimica Sinica ›› 2000, Vol. 58 ›› Issue (7): 831-834. Previous Articles     Next Articles

Original Articles

钴与4-甲基-6-羟基嘧啶配合物的制备、晶体结构和 对配体的量子化学研究

樊耀亭;张琳萍;贾玲玲;杜晨霞;朱玉;侯红卫;卢会杰;唐明生   

  1. 郑州大学化学化工学院
  • 发布日期:2000-07-15

Preparation, crystal structure and quantum chemical investigation of cobaltous tetraquodi (4-methyl-6-hydroxypyrimidine) nitrate

Fan Yaoting;Zhang Linping;Jia Lingling;Du Chenxia;Zhu Yu;Hou Hongwei;Lu Huijie;Tang Mingsheng   

  • Published:2000-07-15

supramolecular complex [Co(C~5H~6N~2O)~2(H~2O)~4](NO~3)~2 was prepared by the reaction of C~5H~6N~2O (4-methyl-6-hydroxypyrimidine) and cobalt nitrate in ethanol solution, and characterized by elemental analysis and IR spectroscopy. The crystal structure was determined by single crystal diffraction analysis: monoclinic, space group C2/m, a=1.9853(4) nm, b=0.7601(5) nm, c=0.6539(13) nm, β=100. 93(3)°, Z=2, R=0.053. Every [Co(C~5H~6N~2O)~2(H~2O)~4](NO~3)~2 unit forms eight hydrogen bonds (of two types: O-H…O and O-H…N) bridging with four [Co(C~5H~6N~2O)~2(H~2O)~4](NO~3)~2 units leading to the two-dimensional network structure. The result of semiempirical calculation method using PM3 basis set is consistent with the crystal structure. Because the two nitrogen atoms of C~5H~6N~2O have different neat charge, their coordination abilitiy is different. Only one nitrogen atom can coordinate with cobalt. The ligand often coordinates with metals as monodentate. It is difficult to form coordination polymers.

Key words: COBALT COMPLEX, PYRIMIDINE P, CRYSTAL STRUCTURE, HYDROGEN BONDS

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