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Yuhui Qu Quantum-chemical study of the spin transition complex [Fe(bt)2(NCS)2] (bt=2,2′-bithiazoline) International Journal of Quantum Chemistry 113

Version of Record online: 16 MAR 2012 | DOI: 10.1002/qua.24040

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Spin-crossover complexes exhibit a rich spectrum of possibilities for the development of some novel properties such as photomagnetic behavior, superconductivity, spintronic properties, etc. This paper characterizes the complex [Fe(bt)2(NCS)2] (bt=2,2′-bithiazoline) theoretically in terms of its structure, HS–LS energy splittings, vibrational spectra, and UV/vis absorption spectroscopy. The results are expected to aid device designers in selecting this material for appropriate applications.

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