Chemistry Journal of Moldova

AB INITIO STUDY OF THE POSSIBLE SINGLE-CENTER UNITS FOR BINUCLEAR IRON COMPLEX [Fe2(bpym)3Cl4]

Author(s):

Tihonovschi Andrei


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2008 Volume 3, no.2
Pages: 114-118
Keywords:

iron complexes, bipyrimidine complexes, magnetic properties, ab initio study.


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Abstract (JPEG)

DOI:
dx.doi.org/10.19261/cjm.2008.03(2).02

Graphical 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.

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