π-Back-Donation Effect of the Cyanide Ligands on the Electron Correlation and Charge Transfer in Prussian Blue RbMn[Fe(CN)6]

IF 4.6 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Pub Date : 2010-03-03 DOI:10.1021/ic902577r

Chuan Tian, Erjun Kan, Changhoon Lee, Myung-Hwan Whangbo*

引用次数: 16

Abstract

The temperature-induced charge transfer between the Mn and Fe sites in RbMn[Fe(CN)(6)] was analyzed by density functional theory calculations. Our analysis indicates that the extent of electron correlation (equivalently, the pairing energy or the on-site repulsion) is much greater for the Mn(n+) ion than for the Fe(n+) ion (n = 2, 3). This surprising and counterintuitive finding is a consequence of the pi-back-donation effect of the CN ligands.

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氰化物配体对普鲁士蓝RbMn[Fe(CN)6]中电子相关和电荷转移的π-反给予效应

利用密度泛函理论计算分析了RbMn[Fe(CN)6]中Mn和Fe位点之间的温度诱导电荷转移。我们的分析表明，与Fen+离子(n = 2,3)相比，Mnn+离子的电子相关程度(即配对能或现场排斥)要大得多。这一令人惊讶和违反直觉的发现是CN配体的π-反给能效应的结果。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Inorganic Chemistry 化学-无机化学与核化学

CiteScore

7.60

自引率

13.00%

发文量

1960

审稿时长

1.9 months

期刊介绍： Inorganic Chemistry publishes fundamental studies in all phases of inorganic chemistry. Coverage includes experimental and theoretical reports on quantitative studies of structure and thermodynamics, kinetics, mechanisms of inorganic reactions, bioinorganic chemistry, and relevant aspects of organometallic chemistry, solid-state phenomena, and chemical bonding theory. Emphasis is placed on the synthesis, structure, thermodynamics, reactivity, spectroscopy, and bonding properties of significant new and known compounds.