Theoretical investigation of the electronic and structural properties of pentagonal-bipyramidal complexes. 1. Diaqua(2,6-diacetylpyridine)bis(semicarbazone))iron(II)
| العنوان: | Theoretical investigation of the electronic and structural properties of pentagonal-bipyramidal complexes. 1. Diaqua(2,6-diacetylpyridine)bis(semicarbazone))iron(II) |
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| المؤلفون: | John David Baker, Gus J. Palenik, Shaun O. Sommerer, Michael C. Zerner |
| المصدر: | Inorganic Chemistry. 31:563-567 |
| بيانات النشر: | American Chemical Society (ACS), 1992. |
| سنة النشر: | 1992 |
| مصطلحات موضوعية: | chemistry.chemical_classification, Spin states, Chemistry, Oscillator strength, Inorganic Chemistry, Metal, chemistry.chemical_compound, Crystallography, Pentagonal bipyramidal molecular geometry, Computational chemistry, visual_art, visual_art.visual_art_medium, ZINDO, Singlet state, Physical and Theoretical Chemistry, Semicarbazone, Inorganic compound |
| الوصف: | The INDO model Hamiltonian, as implemented in the program zindo, was used to calculate optimum geometries for the seven-coordinate complex [Fe(DAPSC)(H 2 O) 2 ] 2+ (where DAPSC=2,6-diacetylpyridine bis(semicarbazone)), which has pentagonal-bipyramidal (PBP) geometry around the metal center. Three distinct geometries were determined corresponding to a singlet, triplet, and quintet spin state, respectively. Geometry optimization calculations showed the open-shell quintet to have the lowest overall energy of the three spin states |
| تدمد: | 1520-510X 0020-1669 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::7818e57c7aeddc9f2bdd4cf323ae2b51 https://doi.org/10.1021/ic00030a008 |
| رقم الأكسشن: | edsair.doi...........7818e57c7aeddc9f2bdd4cf323ae2b51 |
| قاعدة البيانات: | OpenAIRE |
Find this issue from the American Chemical Society | تدمد: | 1520510X 00201669 |
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