Quantum-chemical study of the spin transition complex [Fe(bt)2(NCS)2] (bt=2,2′-bithiazoline)

Authors

  • Yuhui Qu

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    1. School of Chemistry and Chemical Engineering, Shandong Institute of Light Industry, Shandong, Jinan 250353, People's Republic of China
    • School of Chemistry and Chemical Engineering, Shandong Institute of Light Industry, Shandong, Jinan 250353, People's Republic of China
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Abstract

The spin crossover compound [Fe(bt)2(NCS)2] has been studied by several density functionals and basis sets. In the calculation, optimized geometries of the compound in the low-, intermediate-, and high-spin states, the vibrational modes and IR spectra, spin splittings energies, excited states, and UV/vis absorption spectra were obtained. © 2012 Wiley Periodicals, Inc.

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