Ab Initio Study of the Possible Single-Center Units for Binuclear Iron Complex [Fe2(bpym)3Cl4]
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Published:2008-12
Issue:2
Volume:3
Page:114-118
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ISSN:1857-1727
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Container-title:Chemistry Journal of Moldova
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language:
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Short-container-title:ChemJMold
Author:
Tihonovschi Andrei
Abstract
In present work we study two possible single-center units for binuclear iron complex Fe2(bpym)3Cl4 –[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 240cm-1 (triplet) and 660cm-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 6000cm-1 above the ground state and so cannot be populated at normal temperatures.
Publisher
Institute of Chemistry of Academy of Science of Moldova
Subject
Process Chemistry and Technology,Environmental Chemistry,General Chemistry