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

Duncan, Michael A

doi:10.1007/978-981-13-9371-6_6

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

Other · 03 August 2019 · Book title: Physical Chemistry of Cold Gas Phase Functional Molecules and Clusters

DOI:https://doi.org/10.1007/978-981-13-9371-6_6· OSTI ID:1615669

^[1]

Univ. of Georgia, Atlanta, GA (United States); University of Georgia

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.

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Research Organization:: Univ. of Georgia, Atlanta, GA (United States). Research Foundation

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division; National Science Foundation (NSF); US Air Force Office of Scientific Research (AFOSR)

DOE Contract Number:: SC0018835;

Other Award/Contract Number:: CHE-1764111
FA-9550-15-1-0088

OSTI ID:: 1615669

Country of Publication:: United States

Language:: English

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Structural Trends in Transition Metal Cation−Acetylene Complexes Revealed through the C−H Stretching Fundamentals Walters, Richard S.; Schleyer, Paul v. R.; Corminboeuf, Clemence Journal of the American Chemical Society, Vol. 127, Issue 4 https://doi.org/10.1021/ja043766y	journal	February 2005
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Infrared Multiphoton Dissociation Spectroscopy of Gas-Phase Mass-Selected Hydrocarbon−Fe ⁺ Complexes Simon, Aude; Jones, William; Ortega, Jean-Michel Journal of the American Chemical Society, Vol. 126, Issue 37 https://doi.org/10.1021/ja0488176	journal	September 2004
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IR Spectroscopy of Nb ⁺ (N ₂ ) _n Complexes: Coordination, Structures, and Spin States Pillai, E. Dinesh; Jaeger, Todd D.; Duncan, Michael A. Journal of the American Chemical Society, Vol. 129, Issue 8 https://doi.org/10.1021/ja0661008	journal	February 2007
Photoelectron Spectroscopic Characterization of the Niobium−Benzene Anion Produced by Reaction of Niobium with Ethylene Miller, Stephen R.; Marcy, Timothy P.; Millam, Evan L. Journal of the American Chemical Society, Vol. 129, Issue 12 https://doi.org/10.1021/ja068568g	journal	March 2007
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Infrared Spectroscopy of Extreme Coordination: The Carbonyls of U ⁺ and UO ₂ ⁺ Ricks, Allen M.; Gagliardi, Laura; Duncan, Michael A. Journal of the American Chemical Society, Vol. 132, Issue 45 https://doi.org/10.1021/ja1077365	journal	November 2010
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A Combined Theoretical and Experimental Study on the Role of Spin States in the Chemistry of Fe(CO) ₅ Photoproducts Besora, Maria; Carreón-Macedo, José-Luis; Cowan, Alexander J. Journal of the American Chemical Society, Vol. 131, Issue 10 https://doi.org/10.1021/ja807149t	journal	March 2009
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Seven-Coordinate Homoleptic Metal Carbonyls in the Gas Phase Ricks, Allen M.; Reed, Zach D.; Duncan, Michael A. Journal of the American Chemical Society, Vol. 131, Issue 26 https://doi.org/10.1021/ja903983u	journal	July 2009
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Dehydrogenation of Ethene by Ti⁺and V⁺: Excited State Effects on the Mechanism for C−H Bond Activation from Kinetic Energy Release Distributions Gidden, Jennifer; van Koppen, Petra A. M.; Bowers, Michael T. Journal of the American Chemical Society, Vol. 119, Issue 17, p. 3935-3941 https://doi.org/10.1021/ja964377+	journal	April 1997
Transition-Metal Ethene Bonds: Thermochemistry of M ⁺ (C ₂ H ₄ ) _n (M = Ti−Cu, n = 1 and 2) Complexes Sievers, M. R.; Jarvis, L. M.; Armentrout, P. B. Journal of the American Chemical Society, Vol. 120, Issue 8 https://doi.org/10.1021/ja973834z	journal	March 1998
Reactivity of Sc ⁺ ( ³ D, ¹ D) and V ⁺ ( ⁵ D, ³ F): Reaction of Sc ⁺ and V ⁺ with Water Irigoras, Arantxa; Fowler, Joseph E.; Ugalde, Jesus M. Journal of the American Chemical Society, Vol. 121, Issue 3 https://doi.org/10.1021/ja9805829	journal	January 1999
Unimolecular Reactions of Dihydrated Alkaline Earth Metal Dications M2+(H2O)2, M = Be, Mg, Ca, Sr, and Ba: Salt-Bridge Mechanism in the Proton-Transfer Reaction M2+(H2O)2 → MOH+ + H3O+ Beyer, Martin; Williams, Evan R.; Bondybey, Vladimir E. https://doi.org/10.1021/ja982653+		February 1999
Binding Energies of Hexahydrated Alkaline Earth Metal Ions, M ²⁺ (H ₂ O) ₆ , M = Mg, Ca, Sr, Ba: Evidence of Isomeric Structures for Magnesium Rodriguez-Cruz, Sandra E.; Jockusch, Rebecca A.; Williams, Evan R. Journal of the American Chemical Society, Vol. 121, Issue 9 https://doi.org/10.1021/ja983232v	journal	March 1999
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Reactivity of Co ⁺ ( ³ F, ⁵ F), Ni ⁺ ( ² D, ⁴ F), and Cu ⁺ ( ¹ S, ³ D): Reaction of Co ⁺ , Ni ⁺ , and Cu ⁺ with Water Irigoras, Arantxa; Elizalde, Oihana; Silanes, Iñaki Journal of the American Chemical Society, Vol. 122, Issue 1 https://doi.org/10.1021/ja991657r	journal	January 2000
The Arrangement of First- and Second-Sphere Water Molecules in Divalent Magnesium Complexes: Results from Molecular Orbital and Density Functional Theory and from Structural Crystallography Markham, George D.; Glusker, Jenny P.; Bock, Charles W. The Journal of Physical Chemistry B, Vol. 106, Issue 19 https://doi.org/10.1021/jp020078x	journal	May 2002
Dissociation Kinetics of Energy-Selected (C ₆ H ₆ ) ₂ Cr ⁺ Ions: Benzene−Chromium Neutral and Ionic Bond Energies ^† Li, Yue; Baer, Tomas The Journal of Physical Chemistry A, Vol. 106, Issue 42 https://doi.org/10.1021/jp020341u	journal	October 2002
Metal Ion Solvation in the Gas Phase: The Quest for Higher Oxidation States Stace, A. J. The Journal of Physical Chemistry A, Vol. 106, Issue 35 https://doi.org/10.1021/jp020694t	journal	September 2002
Cation−π Interactions: A Theoretical Investigation of the Interaction of Metallic and Organic Cations with Alkenes, Arenes, and Heteroarenes Kim, Dongwook; Hu, Shaowen; Tarakeshwar, P. The Journal of Physical Chemistry A, Vol. 107, Issue 8 https://doi.org/10.1021/jp0224214	journal	February 2003
Infrared Photodissociation Spectroscopy of Mg ⁺ (CO ₂ ) _n and Mg ⁺ (CO ₂ ) _n Ar Clusters Gregoire, G.; Brinkmann, N. R.; van Heijnsbergen, D. The Journal of Physical Chemistry A, Vol. 107, Issue 2 https://doi.org/10.1021/jp026373z	journal	January 2003
Infrared Spectroscopy of Ni ⁺ (C ₂ H ₂ ) _n Complexes: Evidence for Intracluster Cyclization Reactions Walters, R. S.; Jaeger, T. D.; Duncan, M. A. The Journal of Physical Chemistry A, Vol. 106, Issue 44 https://doi.org/10.1021/jp026506g	journal	November 2002
Infrared Photodissociation Spectroscopy of Mass-Selected Al ⁺ (CO ₂ ) _n and Al ⁺ (CO ₂ ) _n Ar Clusters Walters, R. S.; Brinkmann, N. R.; Schaefer, H. F. The Journal of Physical Chemistry A, Vol. 107, Issue 38 https://doi.org/10.1021/jp030491k	journal	September 2003
Reductive Nitrile Coupling in Niobium−Acetonitrile Complexes Probed by Free Electron Laser IR Multiphoton Dissociation Spectroscopy Reinhard, Björn M.; Lagutschenkov, Anita; Lemaire, Joël The Journal of Physical Chemistry A, Vol. 108, Issue 16 https://doi.org/10.1021/jp037337i	journal	April 2004
Photofragment Spectroscopy of π Complexes: Au ⁺ (C ₂ H ₄ ) and Pt ⁺ (C ₂ H ₄ ) Stringer, Kay L.; Citir, Murat; Metz, Ricardo B. The Journal of Physical Chemistry A, Vol. 108, Issue 34 https://doi.org/10.1021/jp0403691	journal	August 2004
Vibrational Spectroscopy of Ni ⁺ (benzene) _n Complexes in the Gas Phase Jaeger, T. D.; Duncan, M. A. The Journal of Physical Chemistry A, Vol. 109, Issue 15 https://doi.org/10.1021/jp044639r	journal	April 2005
Structure, Coordination, and Solvation of V ⁺ (benzene) _n Complexes via Gas Phase Infrared Spectroscopy Jaeger, T. D.; Pillai, E. D.; Duncan, M. A. The Journal of Physical Chemistry A, Vol. 108, Issue 32 https://doi.org/10.1021/jp047522b	journal	August 2004
Infrared Photodissociation Spectroscopy of [Mg·(H ₂ O) _1-4 ] ⁺ and [Mg·(H ₂ O) _1-4 ·Ar] ⁺ Inokuchi, Yoshiya; Ohshimo, Keijiro; Misaizu, Fuminori The Journal of Physical Chemistry A, Vol. 108, Issue 23 https://doi.org/10.1021/jp0486752	journal	June 2004
Size and Charge Effects on the Binding of CO to Small Isolated Rhodium Clusters ^† Fielicke, André; von Helden, Gert; Meijer, Gerard The Journal of Physical Chemistry B, Vol. 108, Issue 38 https://doi.org/10.1021/jp049214j	journal	September 2004
IR Spectroscopy and Density Functional Theory of Small V ⁺ (N ₂ ) _n Complexes Pillai, E. D.; Jaeger, T. D.; Duncan, M. A. The Journal of Physical Chemistry A, Vol. 109, Issue 16 https://doi.org/10.1021/jp050294g	journal	April 2005
Infrared Photodissociation Spectroscopy of Mg ⁺ (H ₂ O)Ar _n Complexes: Isomers in Progressive Microsolvation Walker, N. R.; Walters, R. S.; Tsai, M. -K. The Journal of Physical Chemistry A, Vol. 109, Issue 32 https://doi.org/10.1021/jp051877t	journal	August 2005
Sequential Bond Energies of Fe ⁺ (CO ₂ ) _n , n = 1−5, Determined by Threshold Collision-Induced Dissociation and ab Initio Theory ^† Armentrout, P. B.; Koizumi, Hideya; MacKenna, Meghan The Journal of Physical Chemistry A, Vol. 109, Issue 50 https://doi.org/10.1021/jp052317x	journal	December 2005
Gold Cluster Carbonyls: Vibrational Spectroscopy of the Anions and the Effects of Cluster Size, Charge, and Coverage on the CO Stretching Frequency Fielicke, André; von Helden, Gert; Meijer, Gerard The Journal of Physical Chemistry B, Vol. 109, Issue 50 https://doi.org/10.1021/jp055856a	journal	December 2005
Electronic and Vibrational Spectroscopy and Vibrationally Mediated Photodissociation of V ⁺ (OCO) Citir, Murat; Altinay, Gokhan; Metz, Ricardo B. The Journal of Physical Chemistry A, Vol. 110, Issue 15 https://doi.org/10.1021/jp060375s	journal	April 2006
Model Systems for Probing Metal Cation Hydration: The V ⁺ (H ₂ O) and ArV ⁺ (H ₂ O) Complexes ^† Kasalová, Veronika; Allen, Wesley D.; Schaefer, Henry F. The Journal of Physical Chemistry A, Vol. 111, Issue 31 https://doi.org/10.1021/jp071206q	journal	August 2007
Vibrational Spectroscopy and Theory of Fe ⁺ (CH ₄ ) _n ( n = 1−4) ^† Citir, Murat; Altinay, Gokhan; Austein-Miller, Geoff The Journal of Physical Chemistry A, Vol. 114, Issue 42 https://doi.org/10.1021/jp104602k	journal	October 2010
Structure and Stability of (TiO ₂ ) _n , (SiO ₂ ) _n , and Mixed Ti _m Si _{n − m} O _{2 n} [ n = 2−5, m = 1 to ( n − 1)] Clusters Bandyopadhyay, Indrajit; Aikens, Christine M. The Journal of Physical Chemistry A, Vol. 115, Issue 5 https://doi.org/10.1021/jp109412u	journal	February 2011
Infrared Photodissociation Spectroscopy of Copper Carbonyl Cations Brathwaite, A. D.; Reed, Z. D.; Duncan, M. A. The Journal of Physical Chemistry A, Vol. 115, Issue 38 https://doi.org/10.1021/jp206102z	journal	September 2011
Coordination Numbers of Hydrated Divalent Transition Metal Ions Investigated with IRPD Spectroscopy O’Brien, Jeremy T.; Williams, Evan R. The Journal of Physical Chemistry A, Vol. 115, Issue 51 https://doi.org/10.1021/jp210878s	journal	December 2011
Photodissociation Studies of the Electronic and Vibrational Spectroscopy of Ni ⁺ (H ₂ O) Daluz, Jennifer S.; Kocak, Abdulkadir; Metz, Ricardo B. The Journal of Physical Chemistry A, Vol. 116, Issue 5 https://doi.org/10.1021/jp211220v	journal	January 2012
Theoretical Study of Nascent Hydration in the Fe ⁺ (H ₂ O) _n System Garza-Galindo, Rodrigo; Castro, Miguel; Duncan, Michael A. The Journal of Physical Chemistry A, Vol. 116, Issue 8 https://doi.org/10.1021/jp2117533	journal	February 2012
Infrared Photodissociation Spectroscopy of Mononuclear Iron Carbonyl Anions Wang, Guanjun; Chi, Chaoxian; Cui, Jieming The Journal of Physical Chemistry A, Vol. 116, Issue 10 https://doi.org/10.1021/jp211936b	journal	March 2012
Coordination and Spin States in Vanadium Carbonyl Complexes (V(CO) _n ⁺ , n = 1–7) Revealed with IR Spectroscopy Ricks, Allen M.; Brathwaite, Antonio D.; Duncan, Michael A. The Journal of Physical Chemistry A, Vol. 117, Issue 6 https://doi.org/10.1021/jp301679m	journal	April 2012
Fluxionality in the Chemical Reactions of Transition Metal Oxide Clusters: The Role of Metal, Spin State, and the Reactant Molecule Ramabhadran, Raghunath O.; Becher, Edwin L.; Chowdhury, Arefin The Journal of Physical Chemistry A, Vol. 116, Issue 26 https://doi.org/10.1021/jp303593d	journal	June 2012
Dissociation Energy and Electronic and Vibrational Spectroscopy of Co ⁺ (H ₂ O) and Its Isotopomers Kocak, Abdulkadir; Austein-Miller, Geoff; Pearson, Wright L. The Journal of Physical Chemistry A, Vol. 117, Issue 6 https://doi.org/10.1021/jp305673t	journal	August 2012
Infrared Laser Spectroscopy of Mass-Selected Carbocations Duncan, Michael A. The Journal of Physical Chemistry A, Vol. 116, Issue 47 https://doi.org/10.1021/jp309037d	journal	November 2012
Coordination and Solvation of the Au ⁺ Cation: Infrared Photodissociation Spectroscopy of Mass-Selected Au(H ₂ O) _n ⁺ ( n = 1–8) Complexes Li, Yuzhen; Wang, Guanjun; Wang, Caixia The Journal of Physical Chemistry A, Vol. 116, Issue 44 https://doi.org/10.1021/jp3094963	journal	October 2012
Infrared Photodissociation Spectroscopic and Theoretical Study of Homoleptic Dinuclear Chromium Carbonyl Cluster Cations with a Linear Bridging Carbonyl Group Zhou, Xiaojie; Cui, Jieming; Li, Zhen Hua The Journal of Physical Chemistry A, Vol. 116, Issue 50 https://doi.org/10.1021/jp3108123	journal	December 2012
Carbonyl Bonding on Oxophilic Metal Centers: Infrared Photodissociation Spectroscopy of Mononuclear and Dinuclear Titanium Carbonyl Cation Complexes Zhou, Xiaojie; Cui, Jieming; Li, Zhen Hua The Journal of Physical Chemistry A, Vol. 117, Issue 7 https://doi.org/10.1021/jp3120429	journal	January 2013
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 Shil, Suranjan; Bhattacharya, Debojit; Sarkar, Sonali The Journal of Physical Chemistry A, Vol. 117, Issue 23 https://doi.org/10.1021/jp400397r	journal	May 2013
Infrared Photodissociation Spectroscopy of Saturated Group IV (Ti, Zr, Hf) Metal Carbonyl Cations Brathwaite, A. D.; Duncan, M. A. The Journal of Physical Chemistry A, Vol. 117, Issue 46 https://doi.org/10.1021/jp400793h	journal	March 2013
Infrared Spectroscopy of Solvation in Small Zn ⁺ (H ₂ O) _n Complexes Bandyopadhyay, Biswajit; Reishus, Kimberly N.; Duncan, Michael A. The Journal of Physical Chemistry A, Vol. 117, Issue 33 https://doi.org/10.1021/jp4046676	journal	July 2013
Infrared Photodissociation Spectroscopy of Vanadium Oxide–Carbonyl Cations Brathwaite, A. D.; Ricks, A. M.; Duncan, M. A. The Journal of Physical Chemistry A, Vol. 117, Issue 50 https://doi.org/10.1021/jp4068697	journal	August 2013
IR Spectroscopy of Gas Phase V(CO ₂ ) _n ⁺ Clusters: Solvation-Induced Electron Transfer and Activation of CO ₂ Ricks, Allen M.; Brathwaite, Antonio D.; Duncan, Michael A. The Journal of Physical Chemistry A, Vol. 117, Issue 45 https://doi.org/10.1021/jp4089035	journal	October 2013
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Coordination versus Solvation in Al ⁺ (benzene) _n Complexes Studied with Infrared Spectroscopy Reishus, Kimberly N.; Brathwaite, Antonio D.; Mosley, Jonathan D. The Journal of Physical Chemistry A, Vol. 118, Issue 35 https://doi.org/10.1021/jp500778w	journal	March 2014
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 Johnson, Christopher J.; Dzugan, Laura C.; Wolk, Arron B. The Journal of Physical Chemistry A, Vol. 118, Issue 35 https://doi.org/10.1021/jp504139j	journal	June 2014
IR Photodissociation Spectroscopy and Theory of Au ⁺ (CO) _n Complexes: Nonclassical Carbonyls in the Gas Phase Velasquez, J.; Njegic, B.; Gordon, M. S. The Journal of Physical Chemistry A, Vol. 112, Issue 9 https://doi.org/10.1021/jp711099u	journal	March 2008
Hydration of Gaseous Copper Dications Probed by IR Action Spectroscopy O’Brien, Jeremy T.; Williams, Evan R. The Journal of Physical Chemistry A, Vol. 112, Issue 26 https://doi.org/10.1021/jp7115643	journal	July 2008
Infrared Spectroscopy of Cr ⁺ (H ₂ O) and Cr ²⁺ (H ₂ O): The Role of Charge in Cation Hydration Carnegie, P. D.; Bandyopadhyay, B.; Duncan, M. A. The Journal of Physical Chemistry A, Vol. 112, Issue 28 https://doi.org/10.1021/jp803086v	journal	July 2008
Accurate Thermochemistry for Transition Metal Oxide Clusters Li, Shenggang; Hennigan, Jamie M.; Dixon, David A. The Journal of Physical Chemistry A, Vol. 113, Issue 27 https://doi.org/10.1021/jp810182a	journal	July 2009
Infrared Spectroscopy and Structures of Cobalt Carbonyl Cations, Co(CO) _n ⁺ ( n = 1−9) ^† Ricks, A. M.; Bakker, J. M.; Douberly, G. E. The Journal of Physical Chemistry A, Vol. 113, Issue 16 https://doi.org/10.1021/jp900239u	journal	April 2009
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A Novel Network Structure of Organometallic Clusters in the Gas Phase Nakajima, Atsushi; Kaya, Koji The Journal of Physical Chemistry A, Vol. 104, Issue 2 https://doi.org/10.1021/jp9927303	journal	January 2000
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Infrared Spectroscopy of Transition Metal-Molecular interactions in the Gas Phase

Technical Report · 2008 · OSTI ID:951268

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
infrared spectroscopy
ion spectroscopy
ion-molecule complexes
mass spectrometry
photodissociation

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

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