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Title: Metal cation coordination and solvation studied with infrared spectroscopy in the gas phase

Abstract

Transition metal cation-molecular complexes are produced in the gas phase environment of a molecular beam using laser ablation in a supersonic expansion. Complexes with carbon monoxide, carbon dioxide, water, acetylene, or benzene are produced by entraining small partial pressures of these molecules into an expansion of either argon or helium. A specially designed time-of-flight mass spectrometer is employed to analyze the ions produced and to mass select them for spectroscopy. Mass-selected ions are excited in the infrared region of the spectrum with a tunable IR optical parametric oscillator laser system to measure photodissociation spectroscopy in the 2000-4500 cm-1 region. Finally, infrared band patterns, combined with structures and spectra predicted by density functional theory, reveal the coordination and solvation interactions in these systems, and how binding to metal distorts the structures of small molecules.

Authors:
ORCiD logo [1]
  1. Univ. of Georgia, Atlanta, GA (United States)
Publication Date:
Research Org.:
Univ. of Georgia, Atlanta, GA (United States). Research Foundation
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Science Foundation (NSF); US Air Force Office of Scientific Research (AFOSR)
OSTI Identifier:
1615669
Grant/Contract Number:  
SC0018835; CHE-1764111; FA-9550-15-1-0088
Resource Type:
Accepted Manuscript
Journal Name:
Book title: Physical Chemistry of Cold Gas Phase Functional Molecules and Clusters
Additional Journal Information:
Journal Volume: 1
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; ion-molecule complexes; mass spectrometry; ion spectroscopy; photodissociation; infrared spectroscopy

Citation Formats

Duncan, Michael A. Metal cation coordination and solvation studied with infrared spectroscopy in the gas phase. United States: N. p., 2019. Web. https://doi.org/10.1007/978-981-13-9371-6_6.
Duncan, Michael A. Metal cation coordination and solvation studied with infrared spectroscopy in the gas phase. United States. https://doi.org/10.1007/978-981-13-9371-6_6
Duncan, Michael A. Sat . "Metal cation coordination and solvation studied with infrared spectroscopy in the gas phase". United States. https://doi.org/10.1007/978-981-13-9371-6_6. https://www.osti.gov/servlets/purl/1615669.
@article{osti_1615669,
title = {Metal cation coordination and solvation studied with infrared spectroscopy in the gas phase},
author = {Duncan, Michael A},
abstractNote = {Transition metal cation-molecular complexes are produced in the gas phase environment of a molecular beam using laser ablation in a supersonic expansion. Complexes with carbon monoxide, carbon dioxide, water, acetylene, or benzene are produced by entraining small partial pressures of these molecules into an expansion of either argon or helium. A specially designed time-of-flight mass spectrometer is employed to analyze the ions produced and to mass select them for spectroscopy. Mass-selected ions are excited in the infrared region of the spectrum with a tunable IR optical parametric oscillator laser system to measure photodissociation spectroscopy in the 2000-4500 cm-1 region. Finally, infrared band patterns, combined with structures and spectra predicted by density functional theory, reveal the coordination and solvation interactions in these systems, and how binding to metal distorts the structures of small molecules.},
doi = {10.1007/978-981-13-9371-6_6},
journal = {Book title: Physical Chemistry of Cold Gas Phase Functional Molecules and Clusters},
number = ,
volume = 1,
place = {United States},
year = {2019},
month = {8}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

Figure x.1 Figure x.1: The infrared spectra of V+(CO2)6 complexes, illustrating the broad tunability of our IR-OPO lasers. The CO2 bend and asymmetric stretch have two bands corresponding respectively to molecules coordinated to the metal ion and those attached only to other CO2 molecules. The symmetric stretch is only IR active formore » molecules attached to the metal and a single band is observed here.« less

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Model Systems for Probing Metal Cation Hydration:  The V + (H 2 O) and ArV + (H 2 O) Complexes
journal, August 2007

  • Kasalová, Veronika; Allen, Wesley D.; Schaefer, Henry F.
  • The Journal of Physical Chemistry A, Vol. 111, Issue 31
  • DOI: 10.1021/jp071206q

Infrared Spectroscopy of Cr + (H 2 O) and Cr 2+ (H 2 O): The Role of Charge in Cation Hydration
journal, July 2008

  • Carnegie, P. D.; Bandyopadhyay, B.; Duncan, M. A.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 28
  • DOI: 10.1021/jp803086v

IR Spectroscopy and Theory of Cu + (H 2 O)Ar 2 and Cu + (D 2 O)Ar 2 in the O−H (O−D) Stretching Region: Fundamentals and Combination Bands
journal, April 2009

  • Carnegie, P. D.; McCoy, A. B.; Duncan, M. A.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 17
  • DOI: 10.1021/jp901231q

Infrared spectroscopy of Sc + (H 2 O) and Sc 2+ (H 2 O) via argon complex predissociation: The charge dependence of cation hydration
journal, January 2011

  • Carnegie, P. D.; Bandyopadhyay, B.; Duncan, M. A.
  • The Journal of Chemical Physics, Vol. 134, Issue 1
  • DOI: 10.1063/1.3515425

Structure and Stability of (TiO 2 ) n , (SiO 2 ) n , and Mixed Ti m Si nm O 2 n [ n = 2−5, m = 1 to ( n − 1)] Clusters
journal, February 2011

  • Bandyopadhyay, Indrajit; Aikens, Christine M.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 5
  • DOI: 10.1021/jp109412u

Infrared spectroscopy of V2+(H2O) complexes
journal, March 2012


Infrared Spectroscopy of Solvation in Small Zn + (H 2 O) n Complexes
journal, July 2013

  • Bandyopadhyay, Biswajit; Reishus, Kimberly N.; Duncan, Michael A.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 33
  • DOI: 10.1021/jp4046676

Infrared spectroscopy of the Ti(H2O)Ar+ ion–molecule complex: Electronic state switching induced by argon
journal, June 2016


Ortho-para interconversion in cation-water complexes: The case of V + (H 2 O) and Nb + (H 2 O) clusters
journal, June 2017

  • Ward, T. B.; Miliordos, E.; Carnegie, P. D.
  • The Journal of Chemical Physics, Vol. 146, Issue 22
  • DOI: 10.1063/1.4984826

IR Photodissociation Spectroscopy and Theory of Au + (CO) n Complexes:  Nonclassical Carbonyls in the Gas Phase
journal, March 2008

  • Velasquez, J.; Njegic, B.; Gordon, M. S.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 9
  • DOI: 10.1021/jp711099u

IR photodissociation spectroscopy of gas phase Pt+(CO)n (n=4–6)
journal, August 2008


Infrared Spectroscopy and Structures of Cobalt Carbonyl Cations, Co(CO) n + ( n = 1−9)
journal, April 2009

  • Ricks, A. M.; Bakker, J. M.; Douberly, G. E.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 16
  • DOI: 10.1021/jp900239u

Seven-Coordinate Homoleptic Metal Carbonyls in the Gas Phase
journal, July 2009

  • Ricks, Allen M.; Reed, Zach D.; Duncan, Michael A.
  • Journal of the American Chemical Society, Vol. 131, Issue 26
  • DOI: 10.1021/ja903983u

Infrared spectroscopy and structures of manganese carbonyl cations, Mn(CO) n + (n = 1−9)
journal, May 2010

  • Reed, Zach D.; Duncan, Michael A.
  • Journal of the American Society for Mass Spectrometry, Vol. 21, Issue 5
  • DOI: 10.1016/j.jasms.2010.01.022

Infrared Spectroscopy of Extreme Coordination: The Carbonyls of U + and UO 2 +
journal, November 2010

  • Ricks, Allen M.; Gagliardi, Laura; Duncan, Michael A.
  • Journal of the American Chemical Society, Vol. 132, Issue 45
  • DOI: 10.1021/ja1077365

Infrared spectroscopy of mass-selected metal carbonyl cations
journal, April 2011

  • Ricks, A. M.; Reed, Z. E.; Duncan, M. A.
  • Journal of Molecular Spectroscopy, Vol. 266, Issue 2
  • DOI: 10.1016/j.jms.2011.03.006

Infrared Photodissociation Spectroscopy of Copper Carbonyl Cations
journal, September 2011

  • Brathwaite, A. D.; Reed, Z. D.; Duncan, M. A.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 38
  • DOI: 10.1021/jp206102z

Coordination and Spin States in Vanadium Carbonyl Complexes (V(CO) n + , n = 1–7) Revealed with IR Spectroscopy
journal, April 2012

  • Ricks, Allen M.; Brathwaite, Antonio D.; Duncan, Michael A.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 6
  • DOI: 10.1021/jp301679m

Infrared Photodissociation Spectroscopy of Saturated Group IV (Ti, Zr, Hf) Metal Carbonyl Cations
journal, March 2013

  • Brathwaite, A. D.; Duncan, M. A.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 46
  • DOI: 10.1021/jp400793h

Infrared Photodissociation Spectroscopy of Vanadium Oxide–Carbonyl Cations
journal, August 2013

  • Brathwaite, A. D.; Ricks, A. M.; Duncan, M. A.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 50
  • DOI: 10.1021/jp4068697

Testing the Limits of the 18-Electron Rule: The Gas-Phase Carbonyls of Sc + and Y +
journal, December 2013

  • Brathwaite, Antonio D.; Maner, Jonathon A.; Duncan, Michael A.
  • Inorganic Chemistry, Vol. 53, Issue 2
  • DOI: 10.1021/ic402729g

Distinctive Coordination of CO vs N 2 to Rhodium Cations: An Infrared and Computational Study
journal, September 2016

  • Brathwaite, A. D.; Abbott-Lyon, H. L.; Duncan, M. A.
  • The Journal of Physical Chemistry A, Vol. 120, Issue 39
  • DOI: 10.1021/acs.jpca.6b07749

Infrared Spectroscopy of Ni + (C 2 H 2 ) n Complexes:  Evidence for Intracluster Cyclization Reactions
journal, November 2002

  • Walters, R. S.; Jaeger, T. D.; Duncan, M. A.
  • The Journal of Physical Chemistry A, Vol. 106, Issue 44
  • DOI: 10.1021/jp026506g

Structural Trends in Transition Metal Cation−Acetylene Complexes Revealed through the C−H Stretching Fundamentals
journal, February 2005

  • Walters, Richard S.; Schleyer, Paul v. R.; Corminboeuf, Clemence
  • Journal of the American Chemical Society, Vol. 127, Issue 4
  • DOI: 10.1021/ja043766y

Cation−π and CH−π Interactions in the Coordination and Solvation of Cu + (acetylene) n Complexes
journal, May 2015

  • Brathwaite, Antonio D.; Ward, Timothy B.; Walters, Richard S.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 22
  • DOI: 10.1021/acs.jpca.5b03360

Infrared Spectroscopy of Au(Acetylene)n + Complexes in the Gas Phase
journal, November 2017

  • Ward, Timothy B.; Brathwaite, Antonio D.; Duncan, Michael A.
  • Topics in Catalysis, Vol. 61, Issue 1-2
  • DOI: 10.1007/s11244-017-0859-0

Infrared spectroscopy of coordination and solvation in Cu+(C2H4)n (n = 1–9) complexes
journal, January 2019

  • Marks, Joshua H.; Ward, Timothy B.; Duncan, Michael A.
  • International Journal of Mass Spectrometry, Vol. 435
  • DOI: 10.1016/j.ijms.2018.10.008

IR Spectroscopy and Density Functional Theory of Small V + (N 2 ) n Complexes
journal, April 2005

  • Pillai, E. D.; Jaeger, T. D.; Duncan, M. A.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 16
  • DOI: 10.1021/jp050294g

IR Spectroscopy of Nb + (N 2 ) n Complexes:  Coordination, Structures, and Spin States
journal, February 2007

  • Pillai, E. Dinesh; Jaeger, Todd D.; Duncan, Michael A.
  • Journal of the American Chemical Society, Vol. 129, Issue 8
  • DOI: 10.1021/ja0661008

Structure, Coordination, and Solvation of V + (benzene) n Complexes via Gas Phase Infrared Spectroscopy
journal, August 2004

  • Jaeger, T. D.; Pillai, E. D.; Duncan, M. A.
  • The Journal of Physical Chemistry A, Vol. 108, Issue 32
  • DOI: 10.1021/jp047522b

Vibrational Spectroscopy of Ni + (benzene) n Complexes in the Gas Phase
journal, April 2005

  • Jaeger, T. D.; Duncan, M. A.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 15
  • DOI: 10.1021/jp044639r

Structures, energetics and spectroscopy of gas phase transition metal ion–benzene complexes
journal, May 2008


Coordination versus Solvation in Al + (benzene) n Complexes Studied with Infrared Spectroscopy
journal, March 2014

  • Reishus, Kimberly N.; Brathwaite, Antonio D.; Mosley, Jonathan D.
  • The Journal of Physical Chemistry A, Vol. 118, Issue 35
  • DOI: 10.1021/jp500778w

Infrared Photodissociation Spectroscopy of [Mg·(H 2 O) 1-4 ] + and [Mg·(H 2 O) 1-4 ·Ar] +
journal, June 2004

  • Inokuchi, Yoshiya; Ohshimo, Keijiro; Misaizu, Fuminori
  • The Journal of Physical Chemistry A, Vol. 108, Issue 23
  • DOI: 10.1021/jp0486752

Infrared spectroscopy of Cu+(H2O)n and Ag+(H2O)n: Coordination and solvation of noble-metal ions
journal, May 2007

  • Iino, Takuro; Ohashi, Kazuhiko; Inoue, Kazuya
  • The Journal of Chemical Physics, Vol. 126, Issue 19
  • DOI: 10.1063/1.2730830

Infrared photodissociation spectroscopy of V+(H2O)n (n=2–8): Coordinative saturation of V+ with four H2O molecules
journal, May 2009


Coordinatively unsaturated cobalt ion in Co+(H2O)n (n=4–6) probed with infrared photodissociation spectroscopy
journal, May 2011


The interaction of negative charge with carbon dioxide – insight into solvation, speciation and reductive activation from cluster studies
journal, September 2014


Characterization of Intermediate Oxidation States in CO 2 Activation
journal, April 2018


Electronic and Vibrational Spectroscopy and Vibrationally Mediated Photodissociation of V + (OCO)
journal, April 2006

  • Citir, Murat; Altinay, Gokhan; Metz, Ricardo B.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 15
  • DOI: 10.1021/jp060375s

Vibrational Spectroscopy and Theory of Fe + (CH 4 ) n ( n = 1−4)
journal, October 2010

  • Citir, Murat; Altinay, Gokhan; Austein-Miller, Geoff
  • The Journal of Physical Chemistry A, Vol. 114, Issue 42
  • DOI: 10.1021/jp104602k

Photodissociation Studies of the Electronic and Vibrational Spectroscopy of Ni + (H 2 O)
journal, January 2012

  • Daluz, Jennifer S.; Kocak, Abdulkadir; Metz, Ricardo B.
  • The Journal of Physical Chemistry A, Vol. 116, Issue 5
  • DOI: 10.1021/jp211220v

Dissociation Energy and Electronic and Vibrational Spectroscopy of Co + (H 2 O) and Its Isotopomers
journal, August 2012

  • Kocak, Abdulkadir; Austein-Miller, Geoff; Pearson, Wright L.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 6
  • DOI: 10.1021/jp305673t

Vibrational Spectroscopy of Co + (CH 4 ) n and Ni + (CH 4 ) n ( n = 1–4)
journal, April 2014

  • Kocak, Abdulkadir; Sallese, Zachary; Johnston, Michael D.
  • The Journal of Physical Chemistry A, Vol. 118, Issue 18
  • DOI: 10.1021/jp500617n

Near ultraviolet photodissociation spectroscopy of Mn + (H 2 O) and Mn + (D 2 O)
journal, November 2014

  • Pearson, Wright L.; Copeland, Christopher; Kocak, Abdulkadir
  • The Journal of Chemical Physics, Vol. 141, Issue 20
  • DOI: 10.1063/1.4901982

Vibrational Spectroscopy Reveals Varying Structural Motifs in Cu + (CH 4 ) n and Ag + (CH 4 ) n ( n = 1–6)
journal, September 2015

  • Kocak, Abdulkadir; Ashraf, Muhammad Affawn; Metz, Ricardo B.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 37
  • DOI: 10.1021/acs.jpca.5b07079

Hydration of the Calcium Dication: Direct Evidence for Second Shell Formation from Infrared Spectroscopy
journal, October 2007

  • Bush, Matthew F.; Saykally, Richard J.; Williams, Evan R.
  • ChemPhysChem, Vol. 8, Issue 15
  • DOI: 10.1002/cphc.200700404

Hydration of Gaseous Copper Dications Probed by IR Action Spectroscopy
journal, July 2008

  • O’Brien, Jeremy T.; Williams, Evan R.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 26
  • DOI: 10.1021/jp7115643

Reactivity and Infrared Spectroscopy of Gaseous Hydrated Trivalent Metal Ions
journal, July 2008

  • Bush, Matthew F.; Saykally, Richard J.; Williams, Evan R.
  • Journal of the American Chemical Society, Vol. 130, Issue 28
  • DOI: 10.1021/ja801894d

Hydration of Alkaline Earth Metal Dications: Effects of Metal Ion Size Determined Using Infrared Action Spectroscopy
journal, September 2009

  • Bush, Matthew F.; O’Brien, Jeremy T.; Prell, James S.
  • Journal of the American Chemical Society, Vol. 131, Issue 37
  • DOI: 10.1021/ja901011x

Coordination Numbers of Hydrated Divalent Transition Metal Ions Investigated with IRPD Spectroscopy
journal, December 2011

  • O’Brien, Jeremy T.; Williams, Evan R.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 51
  • DOI: 10.1021/jp210878s

Attaching molecular hydrogen to metal cations: perspectives from gas-phase infrared spectroscopy
journal, January 2012

  • Dryza, Viktoras; Poad, Berwyck L. J.; Bieske, Evan J.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 43
  • DOI: 10.1039/c2cp41622k

Infrared Photodissociation Spectroscopy of Mononuclear Iron Carbonyl Anions
journal, March 2012

  • Wang, Guanjun; Chi, Chaoxian; Cui, Jieming
  • The Journal of Physical Chemistry A, Vol. 116, Issue 10
  • DOI: 10.1021/jp211936b

Infrared photodissociation spectroscopy of trigonal bipyramidal 19-electron Ni(CO)5+ cation
journal, July 2012


Coordination and Solvation of the Au + Cation: Infrared Photodissociation Spectroscopy of Mass-Selected Au(H 2 O) n + ( n = 1–8) Complexes
journal, October 2012

  • Li, Yuzhen; Wang, Guanjun; Wang, Caixia
  • The Journal of Physical Chemistry A, Vol. 116, Issue 44
  • DOI: 10.1021/jp3094963

Infrared Photodissociation Spectroscopic and Theoretical Study of Homoleptic Dinuclear Chromium Carbonyl Cluster Cations with a Linear Bridging Carbonyl Group
journal, December 2012

  • Zhou, Xiaojie; Cui, Jieming; Li, Zhen Hua
  • The Journal of Physical Chemistry A, Vol. 116, Issue 50
  • DOI: 10.1021/jp3108123

Bonding in homoleptic iron carbonyl cluster cations: a combined infrared photodissociation spectroscopic and theoretical study
journal, January 2012

  • Wang, Guanjun; Cui, Jieming; Chi, Chaoxian
  • Chemical Science, Vol. 3, Issue 11
  • DOI: 10.1039/c2sc20947k

Carbonyl Bonding on Oxophilic Metal Centers: Infrared Photodissociation Spectroscopy of Mononuclear and Dinuclear Titanium Carbonyl Cation Complexes
journal, January 2013

  • Zhou, Xiaojie; Cui, Jieming; Li, Zhen Hua
  • The Journal of Physical Chemistry A, Vol. 117, Issue 7
  • DOI: 10.1021/jp3120429

Octacarbonyl Anion Complexes of Group Three Transition Metals [TM(CO) 8 ] (TM=Sc, Y, La) and the 18-Electron Rule
journal, April 2018

  • Jin, Jiaye; Yang, Tao; Xin, Ke
  • Angewandte Chemie International Edition, Vol. 57, Issue 21
  • DOI: 10.1002/anie.201802590

Observation of alkaline earth complexes M(CO) 8 (M = Ca, Sr, or Ba) that mimic transition metals
journal, August 2018


Characterization of an activated iridium water splitting catalyst using infrared photodissociation of H2 tagged ions
journal, January 2012

  • Garand, Etienne; Fournier, Joseph A.; Kamrath, Michael Z.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 29
  • DOI: 10.1039/c2cp41490b

Microhydration of Contact Ion Pairs in M 2+ OH (H 2 O) n =1–5 (M = Mg, Ca) Clusters: Spectral Manifestations of a Mobile Proton Defect in the First Hydration Shell
journal, June 2014

  • Johnson, Christopher J.; Dzugan, Laura C.; Wolk, Arron B.
  • The Journal of Physical Chemistry A, Vol. 118, Issue 35
  • DOI: 10.1021/jp504139j

Vibrational Signatures of Solvent-Mediated Deformation of the Ternary Core Ion in Size-Selected [MgSO 4 Mg(H 2 O) n =4–11 ] 2+ Clusters
journal, July 2015

  • DePalma, Joseph W.; Kelleher, Patrick J.; Johnson, Christopher J.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 30
  • DOI: 10.1021/acs.jpca.5b04612

Infrared Spectra of Gas-Phase V + −(Benzene) and V + −(Benzene) 2 Complexes
journal, February 2002

  • van Heijnsbergen, D.; von Helden, G.; Meijer, G.
  • Journal of the American Chemical Society, Vol. 124, Issue 8
  • DOI: 10.1021/ja0175340

The infrared spectrum of Al+–benzene in the gas phase
journal, October 2002


Vibrational Spectroscopy and Density Functional Theory of Transition-Metal Ion−Benzene and Dibenzene Complexes in the Gas Phase
journal, September 2004

  • Jaeger, Todd D.; van Heijnsbergen, Deniz; Klippenstein, Stephen J.
  • Journal of the American Chemical Society, Vol. 126, Issue 35
  • DOI: 10.1021/ja0477165

The Site of Cr + Attachment to Gas-Phase Aniline from Infrared Spectroscopy
journal, January 2004

  • Oomens, Jos; Moore, David T.; von Helden, Gert
  • Journal of the American Chemical Society, Vol. 126, Issue 3
  • DOI: 10.1021/ja038867v

Gas-Phase IR Spectroscopy of Anionic Iron Carbonyl Clusters
journal, November 2004

  • Moore, David T.; Oomens, Jos; Eyler, John R.
  • Journal of the American Chemical Society, Vol. 126, Issue 45
  • DOI: 10.1021/ja0449527

Size and Charge Effects on the Binding of CO to Small Isolated Rhodium Clusters
journal, September 2004

  • Fielicke, André; von Helden, Gert; Meijer, Gerard
  • The Journal of Physical Chemistry B, Vol. 108, Issue 38
  • DOI: 10.1021/jp049214j

Infrared Spectroscopy of Gas-Phase Cr + Coordination Complexes:  Determination of Binding Sites and Electronic States
journal, May 2005

  • Moore, David T.; Oomens, Jos; Eyler, John R.
  • Journal of the American Chemical Society, Vol. 127, Issue 19
  • DOI: 10.1021/ja042431d

Size and charge effects on the binding of CO to late transition metal clusters
journal, May 2006

  • Fielicke, André; von Helden, Gert; Meijer, Gerard
  • The Journal of Chemical Physics, Vol. 124, Issue 19
  • DOI: 10.1063/1.2196887

Gold Cluster Carbonyls:  Vibrational Spectroscopy of the Anions and the Effects of Cluster Size, Charge, and Coverage on the CO Stretching Frequency
journal, December 2005

  • Fielicke, André; von Helden, Gert; Meijer, Gerard
  • The Journal of Physical Chemistry B, Vol. 109, Issue 50
  • DOI: 10.1021/jp055856a

Infrared Multiphoton Dissociation Spectroscopy of Gas-Phase Mass-Selected Hydrocarbon−Fe + Complexes
journal, September 2004

  • Simon, Aude; Jones, William; Ortega, Jean-Michel
  • Journal of the American Chemical Society, Vol. 126, Issue 37
  • DOI: 10.1021/ja0488176

Infrared spectroscopy of organometallic ions in the gas phase: From model to real world complexes
journal, January 2007

  • MacAleese, Luke; Maître, Philippe
  • Mass Spectrometry Reviews, Vol. 26, Issue 4
  • DOI: 10.1002/mas.20138

Reductive Nitrile Coupling in Niobium−Acetonitrile Complexes Probed by Free Electron Laser IR Multiphoton Dissociation Spectroscopy
journal, April 2004

  • Reinhard, Björn M.; Lagutschenkov, Anita; Lemaire, Joël
  • The Journal of Physical Chemistry A, Vol. 108, Issue 16
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Density functional theory for transition metals and transition metal chemistry
journal, January 2009

  • Cramer, Christopher J.; Truhlar, Donald G.
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 46
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Accurate Thermochemistry for Transition Metal Oxide Clusters
journal, July 2009

  • Li, Shenggang; Hennigan, Jamie M.; Dixon, David A.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 27
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Challenges for Density Functional Theory
journal, December 2011

  • Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao
  • Chemical Reviews, Vol. 112, Issue 1
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Fluxionality in the Chemical Reactions of Transition Metal Oxide Clusters: The Role of Metal, Spin State, and the Reactant Molecule
journal, June 2012

  • Ramabhadran, Raghunath O.; Becher, Edwin L.; Chowdhury, Arefin
  • The Journal of Physical Chemistry A, Vol. 116, Issue 26
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Performance of the Widely Used Minnesota Density Functionals for the Prediction of Heat of Formations, Ionization Potentials of Some Benchmarked First Row Transition Metal Complexes
journal, May 2013

  • Shil, Suranjan; Bhattacharya, Debojit; Sarkar, Sonali
  • The Journal of Physical Chemistry A, Vol. 117, Issue 23
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The Nature of the Bonding in Transition-Metal Compounds
journal, February 2000

  • Frenking, Gernot; Fröhlich, Nikolaus
  • Chemical Reviews, Vol. 100, Issue 2
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Sequential bond energies of chromium carbonyls (Cr(CO)x+, x = 1-6)
journal, July 1993

  • Khan, Farooq A.; Clemmer, D. E.; Schultz, Richard H.
  • The Journal of Physical Chemistry, Vol. 97, Issue 30
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Collision-Induced Dissociation Studies of V(CO)x+, x = 1-7: Sequential Bond Energies and the Heat of Formation of V(CO)6
journal, May 1995

  • Sievers, Michael R.; Armentrout, P. B.
  • The Journal of Physical Chemistry, Vol. 99, Issue 20
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Sequential Bond Energies of Cu(CO)x+ and Ag(CO)x+ (x = 1-4)
journal, April 1995

  • Meyer, Franc; Chen, Yu-Min; Armentrout, P. B.
  • Journal of the American Chemical Society, Vol. 117, Issue 14
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Collision-Induced Dissociation Studies of Co(CO)x+, x = 1-5: Sequential Bond Energies and the Heat of Formation of Co(CO)4
journal, July 1995

  • Goebel, Susanne; Haynes, Chris L.; Khan, Farooq A.
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Sequential Bond Energies of Pt(CO) x + ( x = 1 −4) Determined by Collision-Induced Dissociation
journal, October 2001

  • Zhang, Xiao-Guang; Armentrout, P. B.
  • Organometallics, Vol. 20, Issue 20
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Transition metal–ligand bonding. II
journal, January 1986

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The nature of the bonding in XCO for X=Fe, Ni, and Cu
journal, July 1986

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On the dissociation energies and bonding in NiCO+ and TiCO+
journal, September 1988


Theoretical studies of the first‐ and second‐row transition‐metal mono‐ and dicarbonyl positive ions
journal, July 1990

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The calculation of the vibrational frequencies of CuCO+, NiCO and CuCH3
journal, February 1992


Why Do Cationic Carbon Monoxide Complexes Have High C−O Stretching Force Constants and Short C−O Bonds? Electrostatic Effects, Not σ-Bonding
journal, January 1996

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Theoretical Analysis of the Bonding between CO and Positively Charged Atoms
journal, December 1997

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Nonclassical Metal Carbonyls: Appropriate Definitions with a Theoretical Justification
journal, August 1998


Infrared spectra and normal coordinate analysis of iron pentacarbonyl
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Infrared Spectrum and Structure of Chromium Hexacarbonyl, Cr(CO) 6
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Reaction kinetics of coordinatively unsaturated iron carbonyls formed on gas-phase excimer laser photolysis of iron pentacarbonyl
journal, November 1991

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Transient Infrared Spectroscopy as a Probe of Coordinatively Unsaturated Metal Carbonyls in the Gas Phase
journal, November 1994


Modelling spin-forbidden reactions: recombination of carbon monoxide with iron tetracarbonyl
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A Combined Theoretical and Experimental Study on the Role of Spin States in the Chemistry of Fe(CO) 5 Photoproducts
journal, March 2009

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Mass-selective vibrational spectroscopy of vanadium oxide cluster ions
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Theoretical Study of M + −CO 2 and OM + CO Systems for First Transition Row Metal Atoms
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Activation of Carbon Dioxide:  Gas-Phase Reactions of Y + , YO + , and YO 2 + with CO and CO 2
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