Standard Article

Gas-phase Ion Stereochemistry of Iron Complexes probed by Mass Spectrometric Techniques

Organoiron Compounds (2013)

  1. Sergiu P. Palii

Published Online: 28 APR 2014

DOI: 10.1002/9780470682531.pat0664

Patai's Chemistry of Functional Groups

Patai's Chemistry of Functional Groups

How to Cite

P. Palii, S. 2014. Gas-phase Ion Stereochemistry of Iron Complexes probed by Mass Spectrometric Techniques. Patai's Chemistry of Functional Groups. 1–38.

Author Information

  1. University of Florida, Biomedical Mass Spectrometry Laboratory, Clinical Research Center, Gainesville, FL 32610-0322, USA

Publication History

  1. Published Online: 28 APR 2014

Chemistry Terms

Choose one or more boxes to highlight terms.

Abstract

Modern mass spectrometry (MS) evolved into a ‘complete chemical laboratory’, enabling studies to be performed on structure and reactivity of ionic species under environment-free conditions. The advent of theoretical methods as a supplement to experimental MS data has expanded gas-phase ion chemistry to include the stereochemical perspective. In the last decade IRMPD (infrared multiple-photon dissociation) and IRSPD (infrared single-photon dissociation) spectroscopy methods have been increasingly employed to directly probe the 3D structures of mass-selected ions. This chapter aims to provide an overview (139 references) of gas-phase ion stereochemistry of metal complexes as exemplified by Fe-containing species, with a special emphasis on combined experimental/theoretical approaches and the advantages that this prolific partnership brought to the field. A survey of literature has revealed that circa 100 three-dimensional structures of ionic Fe-containing species have been characterized to date by both MS techniques and computational methods. These include coordinatively unsaturated organoiron species with various hydrocarbons, Fe complexes with homogeneous and heterogeneous conjugated cyclic hydrocarbons (including PAHs of astrophysical interest), anionic and cationic iron carbonyls, Fe complexes of N-, O- and S-donor ligands providing classical Werner-type coordination sites. Some of these gaseous species adopt only a single stable structure, while others generate multiple conformers. In most cases, the reactivity of Fe-containing species is oxidation-state dependent. The nature of the ligands in a complex clearly influences the reactivity. With a decrease in the number of available coordination sites on the metal center, the gas-phase reactivity decreases as well, with a concomitant increase in selectivity.

Keywords:

  • stereochemistry;
  • mass spectrometry;
  • IR photodissociation spectroscopy;
  • density functional theory;
  • gas-phase ion chemistry;
  • interstellar medium;
  • distonic radical cations;
  • unimolecular reactivity;
  • isomer differentiation

Featured Compounds

VIEW

  1. 1 - 53
Compound 10
Molecular Weight:69.871
Molecular Formula:CH2Fe
InChIKey:DCKCOPFIDOOLIA-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 20
Molecular Weight:128.1705
Molecular Formula:C10H8
InChIKey:UFWIBTONFRDIAS-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 4
Molecular Weight:510.749
Molecular Formula:C27H19ClFeN2O3
InChIKey:KMZCYXHMOPUULL-UHFFFAOYSA-M
View compound in article | Full details | Search for this compound
Compound 28
Molecular Weight:131.94
Molecular Formula:C6H4Fe
InChIKey:PNUVGVNDPXRDMG-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 52
Molecular Weight:Not Available
Molecular Formula:Not Available
InChIKey:Not Available
View compound in article | Full details | Search for this compound
Compound 14b
Molecular Weight:84.906
Molecular Formula:C2H5Fe
InChIKey:PTPBURCVJOWCAE-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 9b
Molecular Weight:87.886
Molecular Formula:CH4FeO
InChIKey:ZEWIOYMTSHMLJE-UHFFFAOYSA-M
View compound in article | Full details | Search for this compound
Compound 34
Molecular Weight:356.197
Molecular Formula:C24H12Fe
InChIKey:KVANRDODAJCTKZ-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 49
Molecular Weight:180.2053
Molecular Formula:C12H8N2
InChIKey:DGEZNRSVGBDHLK-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 23
Molecular Weight:300.3521
Molecular Formula:C24H12
InChIKey:VPUGDVKSAQVFFS-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 11
Molecular Weight:73.86
Molecular Formula:FeH2O
InChIKey:UJGOCJFDDHOGRX-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 36
Molecular Weight:712.394
Molecular Formula:C48H24Fe2
InChIKey:JEBZEGNYKSWQNE-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 16a
Molecular Weight:111.951
Molecular Formula:C4H8Fe
InChIKey:GAFQLRGLMPACGE-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 48
Molecular Weight:208.2121
Molecular Formula:C14H8O2
InChIKey:YYVYAPXYZVYDHN-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 38
Molecular Weight:134.944
Molecular Formula:C5H5FeN
InChIKey:QIDHIQAZYDGQDU-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 9d
Molecular Weight:87.886
Molecular Formula:CH4FeO
InChIKey:JKGRGGTTXYYRNF-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 14a
Molecular Weight:84.906
Molecular Formula:C2H4Fe
InChIKey:QOTLQHHCFKZBSC-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 9a
Molecular Weight:87.886
Molecular Formula:CH4FeO
InChIKey:OMXUUYFWEJCSIT-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 9f
Molecular Weight:87.886
Molecular Formula:CH3FeO
InChIKey:KTGQKSFOXIKLHN-UHFFFAOYSA-O
View compound in article | Full details | Search for this compound
Compound 19
Molecular Weight:78.1118
Molecular Formula:C6H6
InChIKey:UHOVQNZJYSORNB-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 41
Molecular Weight:138.953
Molecular Formula:C5H7FeO
InChIKey:ZCZUYRMARRNVOO-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 13b
Molecular Weight:82.89
Molecular Formula:C2H2Fe
InChIKey:XAGYHJMGJULJDC-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 46
Molecular Weight:175.993
Molecular Formula:C8H8FeO
InChIKey:UCNXJYIFGFJQEG-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 47
Molecular Weight:175.993
Molecular Formula:C8H8FeO
InChIKey:UCNXJYIFGFJQEG-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 39
Molecular Weight:135.932
Molecular Formula:C4H4FeN2
InChIKey:MRGQICLZEKPPGK-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 9e
Molecular Weight:87.886
Molecular Formula:CH3FeO
InChIKey:JPTFUWTUNKETRJ-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 9c
Molecular Weight:87.886
Molecular Formula:CH4FeO
InChIKey:REOIBJHBUROVDF-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 18
Molecular Weight:135.2266
Molecular Formula:C10H15
InChIKey:GPVVSRKZVHQKIX-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 27
Molecular Weight:131.94
Molecular Formula:C6H4Fe
InChIKey:LNEQREYNUHWNMY-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 29
Molecular Weight:132.948
Molecular Formula:C6H5Fe
InChIKey:LNEQREYNUHWNMY-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 30
Molecular Weight:132.949
Molecular Formula:C6H5Fe
InChIKey:VVCFHDUWPMTSGI-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 3
Molecular Weight:302.537
Molecular Formula:C13H11ClFeN2O
InChIKey:DXVFYRBYENSWHI-UHFFFAOYSA-M
View compound in article | Full details | Search for this compound
Compound 35
Molecular Weight:656.549
Molecular Formula:C48H24Fe
InChIKey:QUGROFMUPRQBIU-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 12b
Molecular Weight:124.85
Molecular Formula:CF3Fe
InChIKey:NBTYKOFWZIVZDV-UHFFFAOYSA-M
View compound in article | Full details | Search for this compound
Compound 22
Molecular Weight:250.2934
Molecular Formula:C20H10
InChIKey:VXRUJZQPKRBJKH-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 13a
Molecular Weight:82.89
Molecular Formula:C2H3Fe
InChIKey:MYQBFZJWOGOQPT-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 8
Molecular Weight:101.936
Molecular Formula:CH2FeS
InChIKey:UMICSMGGYPXAHC-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 17
Molecular Weight:65.0932
Molecular Formula:C5H5
InChIKey:SINKOGOPEQSHQD-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 16b
Molecular Weight:111.951
Molecular Formula:C4H8Fe
InChIKey:HHTWLDFBFDFZTB-BJILWQEISA-N
View compound in article | Full details | Search for this compound
Compound 21
Molecular Weight:166.2185
Molecular Formula:C13H10
InChIKey:NIHNNTQXNPWCJQ-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 15a
Molecular Weight:109.935
Molecular Formula:C4H6Fe
InChIKey:RTRIYXOTAZABHF-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 15b
Molecular Weight:109.935
Molecular Formula:C4H6Fe
InChIKey:RTRIYXOTAZABHF-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 12a
Molecular Weight:124.85
Molecular Formula:CF3Fe
InChIKey:CWCOLSKVZDXAHJ-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 7
Molecular Weight:330.543
Molecular Formula:C15H11ClFeO3
InChIKey:QSZQFIQCWZMIHH-UHFFFAOYSA-M
View compound in article | Full details | Search for this compound
Compound 24
Molecular Weight:720.642
Molecular Formula:C60
InChIKey:XMWRBQBLMFGWIX-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 5
Molecular Weight:514.759
Molecular Formula:C23H25ClFeN3O5
InChIKey:PSCDQHZVJBJOLH-UHFFFAOYSA-M
View compound in article | Full details | Search for this compound
Compound 1
Molecular Weight:146.975
Molecular Formula:C7H7Fe
InChIKey:OAJLVXJYUVCRBB-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 50
Molecular Weight:273.043
Molecular Formula:C12H9FeO4
InChIKey:LDSUEKXPKCHROT-UHFFFAOYSA-M
View compound in article | Full details | Search for this compound
Compound 51
Molecular Weight:272.036
Molecular Formula:C12H8FeO4
InChIKey:LDSUEKXPKCHROT-UHFFFAOYSA-L
View compound in article | Full details | Search for this compound
Compound 40
Molecular Weight:133.917
Molecular Formula:C4H2FeN2
InChIKey:IBGSWLVVXQJWFH-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 6
Molecular Weight:194.1825
Molecular Formula:C7H14O6
InChIKey:HOVAGTYPODGVJG-VEIUFWFVSA-N
View compound in article | Full details | Search for this compound
Compound 16c
Molecular Weight:111.951
Molecular Formula:C4H8Fe
InChIKey:UAUBERGMJQJBTH-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound
Compound 2
Molecular Weight:251.3711
Molecular Formula:C13H25N5
InChIKey:IHPXZUJMKSSERG-UHFFFAOYSA-N
View compound in article | Full details | Search for this compound

VIEW

  1. 1 - 53