کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1302968 | 974725 | 2006 | 6 صفحه PDF | دانلود رایگان |
DFT, TDDFT and ZINDO/S calculations were carried out for the nitrosyl-aqua (I) and di-aqua (II) iron complexes with diimines as equatorial ligands. The electronic structure of the nitric oxide complex can be characterized as a low spin d6 iron cation bonded to the NO moiety.On the basis of TDDFT and ZINDO/S calculations, the two bands of divalent iron with nitric oxide, water and Me4[14]tetraeneN4 ligand (1) at about 600 and 400 nm are found to consist of d → d, d→πNO∗, πNO∗→d and d→πdiimine∗ transitions. In the case of di-aqua complex, the band at 575 nm is assigned as a d→πdiimine∗ transition.
DFT, TDDFT and ZINDO/S calculations of the electronic structure and spectra were carried out for the nitrosyl-aqua and di-aqua iron complexes with diimines as equatorial ligands. The electronic structure of the nitric oxide complex can be characterized as a low spin d6 iron cation bonded to the NO moiety.Figure optionsDownload as PowerPoint slide
Journal: Inorganic Chemistry Communications - Volume 9, Issue 3, March 2006, Pages 284–289