Theoretical description of phenomena observed in a systematic study of the spin crossover in Fe(II) complexes with halogenated ethyltetrazoles - Part II. The quasi-chemical model (specific molecular interactions)

Koudriavtsev AB.; Stassen AF.; Haasnoot JG.; Grunert M.; Weinberger P. Linert W.

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Theoretical description of phenomena observed in a systematic study of the spin crossover in Fe(II) complexes with halogenated ethyltetrazoles - Part II. The quasi-chemical model (specific molecular interactions)

机译：在对Fe（II）与卤代乙基四唑配合物的自旋交叉进行系统研究中观察到的现象的理论描述-第二部分。准化学模型（特定分子相互作用）

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Spin crossover in halogenated ethyltetrazole complexes of Fe(II) was earlier explained(1) within the model of ordering arising from non-specific molecular interactions and is now analysed by using a quasi-chemical approximation taking into account specific interactions in HS-LS associates. Non-specific molecular interactions are also included employing the formalism of excess energies. The equations obtained predict both incomplete and two-step spin crossover and provide a rational explanation of these phenomena. A comparison is given of these two approaches to the description of critical phenomena in spin crossover. [References: 11]

机译：Fe（II）的卤代乙基四唑配合物的自旋交叉在较早的解释（1）中是由非特异性分子相互作用引起的有序模型，现在考虑到HS-LS缔合体中的特定相互作用，通过准化学近似进行分析。使用过量能量的形式主义也包括非特异性分子相互作用。获得的方程式预测了不完全和两步自旋交叉，并为这些现象提供了合理的解释。比较了这两种方法对自旋交叉临界现象的描述。 [参考：11]

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《Physical chemistry chemical physics: PCCP》 |2003年第17期|共8页
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Koudriavtsev AB.; Stassen AF.; Haasnoot JG.; Grunert M.; Weinberger P. Linert W.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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Transition;

机译：过渡;

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1. Theoretical description of phenomena observed in a systematic study of the spin crossover in Fe(II) complexes with halogenated ethyltetrazoles - Part II. The quasi-chemical model (specific molecular interactions) [J] . Koudriavtsev AB., Stassen AF., Haasnoot JG., Physical chemistry chemical physics: PCCP . 2003,第17期

机译：在对Fe（II）与卤代乙基四唑配合物的自旋交叉进行系统研究中观察到的现象的理论描述-第二部分。准化学模型（特定分子相互作用）
2. A close insight into the nature of intra- and intermolecular interactions in new Cu(II) Schiff base complexes derived from halogenated salicylaldehydes and allylamine: Theoretical and crystallographic studies [J] . Aryaeirar Mahnaz, Rudbari Hadi Amiri, Bruno Giuseppe Polyhedron: The International Journal for Inorganic and Organometallic Chemistry . 2018,第期

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3. Fe~(III) spin-crossover complexes with photoisomerizable ligands: Experimental and theoretical studies on the ligand-driven light-induced spin change effect [J] . Bannwarth A., Schmidt S.O., Peters G., European journal of inorganic chemistry . 2012,第16期

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4. New electron spin resonance spectra from iron―vacancy pair in silicon: II. Hyperfine interactions and isotopic effect [C] . T. Mchedlidze, M. Suezawa 21st International Conference on Defects in Semiconductors (ICDS-21) Jul 16-20, 2001 Giessen, Germany . 2001

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5. Information technology in chemistry research and education: Part I. Ab initio studies on the hydrolysis of aromatic diazonium ions. Part II. Theoretical study and molecular modeling of non-covalent interactions. Part III. Applying information technology in chemistry education [D] . Wu, Zhengyu 2004

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6. Multiscale Experimental and Theoretical Investigations of Spin Crossover FeII Complexes: Examples of Fe(phen)2(NCS)2 and Fe(PM-BiA)2(NCS)2 [O] . Samir F. Matar, Philippe Guionneau, Guillaume Chastanet 2015

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Theoretical description of phenomena observed in a systematic study of the spin crossover in Fe(II) complexes with halogenated ethyltetrazoles - Part II. The quasi-chemical model (specific molecular interactions)

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