Quantum chemical studies of spin crossover polymers: Periodic DFT approach

被引：10

作者：

Chumakov, Yurii ^{[2
,4
]}

Matouzenko, Galina S. ^{[1
]}

Borshch, Serguei A. ^{[1
]}

Postnikov, Andrei ^{[3
]}

机构：

[1] Ecole Normale Super Lyon, Chim Lab, UMR 5182, F-69364 Lyon 7, France

[2] Univ Lyon 1, Lab Multimat & Interfaces, F-69622 Villeurbanne, France

[3] Univ Paul Verlaine Metz, Lab Phys Milieux Denses, F-57078 Metz, France

[4] Moldavian Acad Sci, Inst Appl Phys, Kishinev, Moldova

来源：

POLYHEDRON | 2009年 / 28卷 / 9-10期

关键词：

Spin crossover; Coordination polymers; DFT calculations; IRON(II) COORDINATION POLYMER; TRANSITION COMPLEX; CHAIN; PSEUDOPOTENTIALS; TEMPERATURE; PRESSURE; LIGAND; STATES; LIGHT;

D O I：

10.1016/j.poly.2008.11.003

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The periodic DFT method has been used to analyze the energetics and the structure of the spin crossover coordination polymer [Fe(pyim)(2)(bpy)](ClO4)(2) center dot 2C(2)H(5)OH (pyim=2-(2-pyridyl)imidazole). It is shown that quantum chemical calculations are able to predict correctly the ground state and internal geometry of the zigzag chain polymer, whereas the description of the interchain space is less satisfactory. The calculations display the role of intermolecular interactions in tuning the energy gap between high-spin and low-spin states. (C) 2008 Elsevier Ltd. All rights reserved.

引用

页码：1955 / 1957

页数：3

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