RT - Journal Article T1 - A New Method of Preparation, Abinitio Calculation and Description of Infrared Spectrum of [Fe3O(AcO)6(H2O)3]+ JF - jsci YR - 2004 JO - jsci VO - 18 IS - 58 UR - http://jsci.khu.ac.ir/article-1-1137-en.html SP - 46 EP - 55 K1 - acetate ion. Based on this calculation AB - The complex [Fe3O(AcO)6(H2O)3]+ was prepared by treating 1, 3, 5-trimethy l-2, 4, 6-trioxane with FeCl3. 6H2O in the presence of sodium metal. The structure of this complex was calculated by abinitio method as a Hexagonal skeleton with bridging - acetate ion. Based on this calculation D3h symmetry for the central Fe3O unit, and C2v symmetry for trans- Fe O'O"O4 - units chelated on iron ions around the three centred nuclei, are proposed. Combination vibration of these two units resulted in explanation and charactrization of IR spectrum of this compound. LA eng UL http://jsci.khu.ac.ir/article-1-1137-en.html M3 ER -