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 SM ISO690:2012TIHONOVSKY, Andrei. Ab initio study of the possible single-center units for binuclear iron complex[fe2(bpym) 3cl4]
. In: Chemistry Journal of Moldova, 2008, nr. 2(3), pp. 114-118. ISSN 1857-1727. |
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| Chemistry Journal of Moldova | ||||||
| Numărul 2(3) / 2008 / ISSN 1857-1727 /ISSNe 2345-1688 | ||||||
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| Pag. 114-118 | ||||||
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In present work we study two possible single-center units for binuclear iron complex Fe2(bpym)3 Cl4 – [Fe(bpym)3]2 and Fe(bpym)2Cl2. The obtained ground states for both studied systems are singlet states. In the case of Fe(bpym)2Cl2 the lowest excited states were calculated to be 240 cm-1 (triplet) and 660 cm-1 (quintet) above the ground state and so are placed according to Lande rule. These states could be populated at room temperatures. For [Fe(bpym)3]2 first excited state was found to be about 6000 cm-1 above the ground state and so cannot be populated at normal temperatures.
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| Cuvinte-cheie iron complexes, bipyrimidine complexes, ab initio study, magnetic properties |
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