Darstellung, kristallstruktur und quantenchemische berechnung von [C(NMe2)3]2[(CO)4FeInCl3]

M. Esser; B. Neumüller; W. Petz; J. Uddin; G. Frenking

doi:10.1002/(sici)1521-3749(200004)626:4<915::aid-zaac915>3.0.co;2-v

Darstellung, kristallstruktur und quantenchemische berechnung von [C(NMe₂)₃]₂[(CO)₄FeInCl₃]

Translated title of the contribution: Preparation, structure, and quantum chemical calculation of [C(NMe₂)₃]₂[(CO)₄FeInCl₃]

M. Esser, B. Neumüller, W. Petz, J. Uddin, G. Frenking

University of Marburg

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

19 Scopus citations

Abstract

The title compound (1) has been obtained as colorless crystals by reacting InCl₃ with [C(NMe₂)₃][(CO)₄FeC(O)NMe₂] in THF solution. The crystal structure determination (monoclinic, C2/c) shows the presence of separate ions with one disordered and one non disordered cation. In the dianion the CO groups of the trigonal bipyramidal coordinated iron atom and the Cl atoms of the tetrahedral coordinated indium atom form a staggered conformation with a relatively short In-Fe bond distance of 252 pm. Quantum Chemical DFT calculations of [CO)₄FeInCl₃]^2- show that the Fe-In bond has a strong ionic character and that it should be considered as an adduct of [Fe(CO)₄]^2- and InCl₃.

Translated title of the contribution	Preparation, structure, and quantum chemical calculation of [C(NMe₂)₃]₂[(CO)₄FeInCl₃]
Original language	German
Pages (from-to)	915-920
Number of pages	6
Journal	Zeitschrift fur Anorganische und Allgemeine Chemie
Volume	626
Issue number	4
DOIs	https://doi.org/10.1002/(sici)1521-3749(200004)626:4<915::aid-zaac915>3.0.co;2-v
State	Published - 2000
Externally published	Yes

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@article{fc0f389f55af45e4b367861133d766bd,

title = "Darstellung, kristallstruktur und quantenchemische berechnung von [C(NMe2)3]2[(CO)4FeInCl3]",

abstract = "The title compound (1) has been obtained as colorless crystals by reacting InCl3 with [C(NMe2)3][(CO)4FeC(O)NMe2] in THF solution. The crystal structure determination (monoclinic, C2/c) shows the presence of separate ions with one disordered and one non disordered cation. In the dianion the CO groups of the trigonal bipyramidal coordinated iron atom and the Cl atoms of the tetrahedral coordinated indium atom form a staggered conformation with a relatively short In-Fe bond distance of 252 pm. Quantum Chemical DFT calculations of [CO)4FeInCl3]2- show that the Fe-In bond has a strong ionic character and that it should be considered as an adduct of [Fe(CO)4]2- and InCl3.",

keywords = "Crystal structure, DFT calculations, Indium chloride, Iron carbonylate",

author = "M. Esser and B. Neum{\"u}ller and W. Petz and J. Uddin and G. Frenking",

year = "2000",

doi = "10.1002/(sici)1521-3749(200004)626:4<915::aid-zaac915>3.0.co;2-v",

language = "德语",

volume = "626",

pages = "915--920",

journal = "Zeitschrift fur Anorganische und Allgemeine Chemie",

issn = "0044-2313",

publisher = "Wiley-VCH Verlag",

number = "4",

}

TY - JOUR

T1 - Darstellung, kristallstruktur und quantenchemische berechnung von [C(NMe2)3]2[(CO)4FeInCl3]

AU - Esser, M.

AU - Neumüller, B.

AU - Petz, W.

AU - Uddin, J.

AU - Frenking, G.

PY - 2000

Y1 - 2000

N2 - The title compound (1) has been obtained as colorless crystals by reacting InCl3 with [C(NMe2)3][(CO)4FeC(O)NMe2] in THF solution. The crystal structure determination (monoclinic, C2/c) shows the presence of separate ions with one disordered and one non disordered cation. In the dianion the CO groups of the trigonal bipyramidal coordinated iron atom and the Cl atoms of the tetrahedral coordinated indium atom form a staggered conformation with a relatively short In-Fe bond distance of 252 pm. Quantum Chemical DFT calculations of [CO)4FeInCl3]2- show that the Fe-In bond has a strong ionic character and that it should be considered as an adduct of [Fe(CO)4]2- and InCl3.

AB - The title compound (1) has been obtained as colorless crystals by reacting InCl3 with [C(NMe2)3][(CO)4FeC(O)NMe2] in THF solution. The crystal structure determination (monoclinic, C2/c) shows the presence of separate ions with one disordered and one non disordered cation. In the dianion the CO groups of the trigonal bipyramidal coordinated iron atom and the Cl atoms of the tetrahedral coordinated indium atom form a staggered conformation with a relatively short In-Fe bond distance of 252 pm. Quantum Chemical DFT calculations of [CO)4FeInCl3]2- show that the Fe-In bond has a strong ionic character and that it should be considered as an adduct of [Fe(CO)4]2- and InCl3.

KW - Crystal structure

KW - DFT calculations

KW - Indium chloride

KW - Iron carbonylate

UR - http://www.scopus.com/inward/record.url?scp=0012391771&partnerID=8YFLogxK

U2 - 10.1002/(sici)1521-3749(200004)626:4<915::aid-zaac915>3.0.co;2-v

DO - 10.1002/(sici)1521-3749(200004)626:4<915::aid-zaac915>3.0.co;2-v

M3 - 文章

AN - SCOPUS:0012391771

SN - 0044-2313

VL - 626

SP - 915

EP - 920

JO - Zeitschrift fur Anorganische und Allgemeine Chemie

JF - Zeitschrift fur Anorganische und Allgemeine Chemie

IS - 4

ER -

Darstellung, kristallstruktur und quantenchemische berechnung von [C(NMe₂)₃]₂[(CO)₄FeInCl₃]

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