tailieunhanh - Determination of Geometries of some complexes of Ni(II), Cu(II)

Template reactions play a very important role in the formation of many natural macro- heterocyclic compounds that have biological activities such as porphyrine, metalloenzyme etc. and become one type of the most important reactions in bioinorganic Chemistry and other relating fields. | Journal of Chemistry Vol. 44 4 P. 505 - 509 2006 DETERMINATION OF GEOMETRIES OF SOME COMPLEXES OF Ni II Cu II Received 5 July 2005 vu VAN VAN NGUyEN THANH CUQNG LE KIM LONG LAM NGQC THIEM vu DANG DO Faculty of Chemistry College of Natural Sciences Vietnam National University of Hanoi SUMMARy Calculations with 8 complexes of Cu II and Ni II with thiosemicarbazone bis salicylaldehyde were done within HyperChem sotfware. The structure of complexes was determined. The UV-VIS spectra single point of complexes were calculated and compared with experimental data. The calculated results have been confirmed by experimental structure of complexes. I - INTRODUCTION Template reactions play a very important role in the formation of many natural macro-heterocyclic compounds that have biological activities such as porphyrine metalloenzyme etc. and become one type of the most important reactions in bioinorganic Chemistry and other relating fields. In the early 1970 s some Russian chemists found a novel type of template reactions between thiosemicarbazone salicylaldehyde 1 and salicylaldehyde 2 and the metal ions such as Ni2 Cu2 figure 1 1 . It is necessary to note that the condensation of 1 and 2 can not occur without metal ions. S S 1 _N I NH2 M O OH M Ni2 Cu2 VO2 . . . N N N X z OO HO- 2 OH- -h2o M thsasal anion Figure 1 Template reaction The products of these reactions were studied by methods of element analysis conductivity measurement and magnetic moment measurement . but the data were relatively modest. It is experimentally studied the structure of the products by modern spectroscopic methods such as IR UV-Vis MS and NMR to examine the proposed mechanism of the reaction 3 . In this paper some more data obtained about structure of such products by quantum chemistry calculations are given. It mainly deals with electronic spectra and geometry of the complexes formed in the template reaction figure 2 . II - CALCULATION METHODS The calculations have been done within the 505

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