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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 32, Number 2
BKCSDE 32(2)
February 20, 2011 

Analysis of Spin Exchange Interactions in (C2N2H10)[Fe(HPO3)F3] on the Basis of Electronic Structure Calculations
Hyun Joo Koo
Spin dimer analysis, Mapping analysis, Magnetic orbital, (C2N2H10)[Fe(HPO3)F3], Super-Super exchange
Spin exchange interactions of (C2N2H10)[Fe(HPO3)F3] were examined by performing a spin dimer analysis based on extended Hückel tight binding method and a mapping analysis based on first principles density functional theory. Spin exchange interactions occur through the super-superexchange paths J1 and J2 in (C2N2H10)[Fe(HPO3)F3]. In the super-superexchange path J2 magnetic orbital interactions between eg-block levels are much stronger than those from t2g-block levels. Both electronic structure calculations show that the spin exchange interaction through the super-superexchange path J2 is much stronger than that of J1.
467 - 471
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