Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)4]}: Guest-induced entropy decrease

Hideo Ando, Yoshihide Nakao, Hirofumi Sato, Masaaki Ohba, Susumu Kitagawa, Shigeyoshi Sakaki

研究成果: ジャーナルへの寄稿学術誌査読

23 被引用数 (Scopus)

抄録

A porous coordination polymer (PCP), {FeII(pyrazine)[Pt II(CN)4]}, adsorbs CS2 molecules to induce spin transition from high-spin (HS) to low-spin (LS) state. To elucidate this mechanism, we investigated flexibility of the PCP framework, namely rotation of pyrazine ligands, with DFT method and evaluated the rotational entropy difference (ΔSrotHS-LS) between the HS and LS states with Fourier grid Hamiltonian method. The ΔSrotHS-LS value is considerably large in the absence of CS2. The CS2 adsorption occurs between two pyrazine ligands to suppress the pyrazine rotation in both states, which decreases ΔSrotHS-LS to induce the HS → LS transition at room temperature.

本文言語英語
ページ(範囲)399-404
ページ数6
ジャーナルChemical Physics Letters
511
4-6
DOI
出版ステータス出版済み - 8月 5 2011

!!!All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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