Theoretical studies on the high-spin binuclear cyclopentadienyliron derivatives Cp 2Fe2(CN)n (Cp = η5-C 5H5; N = 6, 5, 4, 3, 2, 1)

Hongxia Zhao; Congzhi Wang; Xiuhui Zhang; Na Wang; Yang Bai; Shumin Shi; Qianshu Li

doi:10.1080/00268976.2013.857439

Theoretical studies on the high-spin binuclear cyclopentadienyliron derivatives Cp ₂Fe₂(CN)_n (Cp = η⁵-C ₅H₅; N = 6, 5, 4, 3, 2, 1)

Hongxia Zhao
, Congzhi Wang
, Xiuhui Zhang^*
, Na Wang
, Yang Bai
, Shumin Shi
, Qianshu Li

^*Corresponding author for this work

School of Computer Science and Technology

Ministry of Education in China
CAS - Institute of High Energy Physics
Hebei Medical University
South China Normal University

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

Theoretical studies on the cyclopentadienyliron derivatives Cp ₂Fe₂(CN)_n (Cp = η⁵-C ₅H₅; n = 6, 5, 4, 3, 2, 1) indicate that high-spin species with terminal Cp rings and bridging cyanide ligands up to a maximum of two bridges are predicted to be the lowest energy structures, which are paramagnetic complexes. Cp₂Fe₂(CN)₃ and Cp ₂Fe₂(CN)₂ appear to be relatively stable with respect to dissociation of a cyanide ligand, while the binuclear derivatives Cp₂Fe₂(CN)_n (n = 6, 5, 4, 3) are all more stable than the mononuclear fragments.

Original language	English
Pages (from-to)	740-750
Number of pages	11
Journal	Molecular Physics
Volume	112
Issue number	5-6
DOIs	https://doi.org/10.1080/00268976.2013.857439
Publication status	Published - 19 Mar 2014

Keywords

Cyanide ligand
Cyclopentadienyliron derivatives
Density functional theory
High spin
Paramagnetic

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10.1080/00268976.2013.857439

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title = "Theoretical studies on the high-spin binuclear cyclopentadienyliron derivatives Cp 2Fe2(CN)n (Cp = η5-C 5H5; N = 6, 5, 4, 3, 2, 1)",

abstract = "Theoretical studies on the cyclopentadienyliron derivatives Cp 2Fe2(CN)n (Cp = η5-C 5H5; n = 6, 5, 4, 3, 2, 1) indicate that high-spin species with terminal Cp rings and bridging cyanide ligands up to a maximum of two bridges are predicted to be the lowest energy structures, which are paramagnetic complexes. Cp2Fe2(CN)3 and Cp 2Fe2(CN)2 appear to be relatively stable with respect to dissociation of a cyanide ligand, while the binuclear derivatives Cp2Fe2(CN)n (n = 6, 5, 4, 3) are all more stable than the mononuclear fragments.",

keywords = "Cyanide ligand, Cyclopentadienyliron derivatives, Density functional theory, High spin, Paramagnetic",

author = "Hongxia Zhao and Congzhi Wang and Xiuhui Zhang and Na Wang and Yang Bai and Shumin Shi and Qianshu Li",

year = "2014",

month = mar,

day = "19",

doi = "10.1080/00268976.2013.857439",

language = "English",

volume = "112",

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journal = "Molecular Physics",

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TY - JOUR

T1 - Theoretical studies on the high-spin binuclear cyclopentadienyliron derivatives Cp 2Fe2(CN)n (Cp = η5-C 5H5; N = 6, 5, 4, 3, 2, 1)

AU - Zhao, Hongxia

AU - Wang, Congzhi

AU - Zhang, Xiuhui

AU - Wang, Na

AU - Bai, Yang

AU - Shi, Shumin

AU - Li, Qianshu

PY - 2014/3/19

Y1 - 2014/3/19

N2 - Theoretical studies on the cyclopentadienyliron derivatives Cp 2Fe2(CN)n (Cp = η5-C 5H5; n = 6, 5, 4, 3, 2, 1) indicate that high-spin species with terminal Cp rings and bridging cyanide ligands up to a maximum of two bridges are predicted to be the lowest energy structures, which are paramagnetic complexes. Cp2Fe2(CN)3 and Cp 2Fe2(CN)2 appear to be relatively stable with respect to dissociation of a cyanide ligand, while the binuclear derivatives Cp2Fe2(CN)n (n = 6, 5, 4, 3) are all more stable than the mononuclear fragments.

AB - Theoretical studies on the cyclopentadienyliron derivatives Cp 2Fe2(CN)n (Cp = η5-C 5H5; n = 6, 5, 4, 3, 2, 1) indicate that high-spin species with terminal Cp rings and bridging cyanide ligands up to a maximum of two bridges are predicted to be the lowest energy structures, which are paramagnetic complexes. Cp2Fe2(CN)3 and Cp 2Fe2(CN)2 appear to be relatively stable with respect to dissociation of a cyanide ligand, while the binuclear derivatives Cp2Fe2(CN)n (n = 6, 5, 4, 3) are all more stable than the mononuclear fragments.

KW - Cyanide ligand

KW - Cyclopentadienyliron derivatives

KW - Density functional theory

KW - High spin

KW - Paramagnetic

UR - https://www.scopus.com/pages/publications/84895918093

U2 - 10.1080/00268976.2013.857439

DO - 10.1080/00268976.2013.857439

M3 - Article

AN - SCOPUS:84895918093

SN - 0026-8976

VL - 112

SP - 740

EP - 750

JO - Molecular Physics

JF - Molecular Physics

IS - 5-6

ER -

Theoretical studies on the high-spin binuclear cyclopentadienyliron derivatives Cp ₂Fe₂(CN)_n (Cp = η⁵-C ₅H₅; N = 6, 5, 4, 3, 2, 1)

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Keywords

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