Publications

2017

Disentangling the complex vibrational spectrum of the protonated water trimer, H⁺(H₂O)₃ with two-color IR-IR photodissociation of the bare ion and anharmonic VSCF/VCI theory

Chinh H. Duong,* Olga Gorlova,* Nan Yang, Patrick J. Kelleher, Mark A. Johnson, Anne B. McCoy, Qi Yu, Joel M. Bowman

J. Phys. Chem. Lett., Vol. 8, (16), pp. 3782–3789

Identification and Partial Structural Characterization of Mass Isolated Valsartan and its Metabolite with Cryogenic Ion Vibrational Predissociation (CIVP) Spectroscopy

Olga Gorlova, Sean M. Colvin, Antonio Brathwaite, Fabian S. Menges, Stephanie M. Craig, Scott J. Miller and Mark A. Johnson

J. Am. Spec. Mass Spectrom., Vol. 28, (11), pp. 2414-2422

DOI Link: 10.1007/s13361-017-1767-z

Hidden Role of Intermolecular Proton Transfer in the Anomalously Diffuse Vibrational Spectrum of a Trapped Hydronium Ion

Stephanie M. Craig, Fabian S. Menges, Chinh H. Duong, Joanna K. Denton, Lindsey R. Madison, Anne B. McCoy, and Mark A. Johnson

Proc. Natl. Acad. Sci. USA, Vol. 114, (24), pp. E4706-E4713

DOI Link: 10.1073/pnas.1705089114

Applications of gas phase cryogenic vibrational spectroscopy to characterize the CO₂, CO, N₂ and N₂O interactions with the open coordination site on a Ni(I) macrocycle using dual cryogenic ion traps

Stephanie M. Craig, Fabian S. Menges, and Mark A. Johnson

J. Mol. Spectrosc., Vol. 332, pp. 117-123

DOI Link: 10.1016/j.jms.2016.11.015

Coordination-Dependent Spectrosocpic Signatures of Divalent Metal Ion Binding to Carboxylate Head Groups: H₂-and He-Tagged Vibrational Spectra of M²⁺·RCO₂^– (M = Mg and Ca, R = -CD3, and -CD2CD3) Complexes

Joseph W. DePalma, Patrick J. Kelleher, Laís C. Tavares, and Mark A. Johnson

J. Phys. Chem. Lett., Vol. 8, pp. 484-488

DOI Link: 10.1021/acs.jpclett.6b02964

2016

Spectroscopic Snapshots of the Proton-transfer Mechanism in Water

Conrad T. Wolke, Joseph A. Fournier, Laura C. Dzugan, Matias R. Fagiani, Tugldur T. Odbadrakh, Harald Knorke, Kenneth D. Jordan, Anne B. McCoy, Knut R. Asmis, and Mark A. Johnson

Science, Vol. 354, (6316), pp. 1131-1135

DOI Link: 10.1126/science.aaf8425

Capture of CO₂ by a Cationic Ni^I Complex in the Gas Phase and Characterization of the Bound Activated CO₂ Molecule through Cryogenic Ion Vibrational Predissociation Spectroscopy

Fabian S. Menges, Stephanie M. Craig, Niklas Tötsch, Aaron Bloomfield, Subrata Ghosh, Hans-Jörg Krüger, and Mark A. Johnson

Angew. Chem., Int. Ed., Vol. 55, (4), pp. 1282-1285

DOI Link: 10.1002/anie.201507965

Characterization of the primary hydration shell of the hydroxide ion with H₂ tagging vibrational spectroscopy of the OH¯(H₂O)_n=2,3 and OD¯(D₂O)_n=2,3 clusters

Olga Gorlova, Joseph W. DePalma, Conrad T. Wolke, Antonio Brathwaite, Tuguldur T. Odbadrakh, Kenneth D. Jordan, Anne B. McCoy, Mark A. Johnson

J. Chem. Phys., Vol. 145, pp. 134304

DOI Link: 10.1063/1.4962912

Catalytic Oxygen Evolution from Mn Complexes with an Oxidation-Resistant N,N,O-donor Ligand

Thoe K. Michaelos, Hannah M. C. Lant, Liam S. Sharninghausen, Stephanie M. Craig, Fabian S. Menges, Brandon Q. Mercado, Gary W. Brudvig, Robert H. Crabtree

ChemPlusChem, Vol. 81, (10), pp. 1129-1132

DOI Link: 10.1002/cplu.201600353

Gas Phase Vibrational Spectroscopy of the Protonated Water Pentamer: The Roll of Isomers and Nuclear Quantum Effects

Matias R. Fagiani, Harald Knorke, Tim K. Esser, Nadja Heine, Conrad T. Wolke, Sandy Gewinner, Wieland Schöllkopf, Marie-Pierre Gaigeot, Riccardo Spezia, Mark A. Johnson, Knut R. Asmis

Phys. Chem. Chem. Phys., Vol. 18, (38), pp. 26743-26754

DOI Link: 10.1039/C6CP05217G

Alkali-Controlled C–H Cleavage or N–C Bond Formation by N₂-Derived Iron Nitrides and Imides

K. Cory MacLeod, Fabian S. Menges, Sean F. McWilliams, Stephanie M. Craig, Brandon Q. Mercado, Mark A. Johnson, and Patrick L. Holland

J. Am. Chem. Soc., Vol. 138, (35), pp. 11185-11191

DOI Link: 10.1021/jacs.6b04984

Isotopomer-selective Spectra of a Single Intact H₂O Molecule in the Cs⁺(D₂O)₅H₂O Isotopomers: Going Beyond Pattern Recognition to Harvest the Structural Information Encoded in Vibrational Spectra

Conrad T. Wolke, Joseph A. Fournier, Evangelos Miliordos, Shawn M. Kathmann, Sotiris S. Xantheas, Mark A. Johnson

J. Chem. Phys., Vol. 144, pp. 074305

DOI Link: 10.1063/1.4941285

2015

Diffuse Vibrational Signature of a Single Proton Embedded in the Oxalate Scaffold, HO₂CCO₂^-

Conrad T. Wolke, Andrew F. DeBlase, Christopher M. Leavitt, Anne B. McCoy, and Mark A. Johnson

J. Phys. Chem. A, Vol. 119, (52), pp. 13018-13024

DOI Link: 10.1021/acs.jpca.5b10649

Water Network-Mediated, Electron-Induced Proton Transfer in Anionic [C₅H₅N·(H₂O)_n]¯ Clusters

Andrew F. DeBlase, Conrad T. Wolke, Gary H. Weddle, Kaye A. Archer, Kenneth D. Jordan, John T. Kelly, Gregory S. Tschumper, Nathan I. Hammer, and Mark A. Johnson

J. Chem. Phys., Vol. 143, pp. 144305

DOI Link: 10.1063/1.4931928

Synthesis, Characterization, and Nitrogenase-Relevant Reactions of an Iron Sulfide Complex with a Bridging Hydride

Nicholas Arnet, Thomas Dugan, Fabian Menges, Brandon Mercado, William Brennessel, Eckhard Bill, Mark Johnson, and Patrick Holland

J. Am. Chem. Soc. (Communication), Vol. 137, (41), pp. 13220-13223

DOI Link: 10.1021/jacs.5b06841

Vibrational Signatures of Solvent-Mediated Deformation of the Ternary Core Ions in Size-Selected [MgSO₄Mg(H₂O)_n=4-11]²⁺ Clusters

Joseph W. DePalma, Patrick J. Kelleher, Christopher J. Johnson, Joseph A. Fournier, and Mark A. Johnson

J. Phys. Chem. A., Vol. 119, (30), pp. 8294-8302

DOI Link: 10.1021/acs.jpca.5b04612

Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H⁺(H₂O)_n=2-28 Clusters

Joseph A. Fournier, Conrad T. Wolke, Mark A. Johnson, Tuguldur T. Odbadrakh, Kenneth D. Jordan, Shawn M. Kathmann, and Sotiris S. Xantheas

J. Phys. Chem. A. (Feature Article), Vol. 119, (36), pp. 9425-9440

DOI Link: 10.1021/acs.jpca.5b04355

Persistence of Dual Free Internal Rotation in the Helium “Tagged” NH₄⁺(H₂O)∙He_n=0-3 Ion-Molecule Complexes: Expanding the Case for Quantum Delocalization in He Tagging

Patrick J. Kelleher, Christopher J. Johnson, Joseph A. Fournier, Mark A. Johnson, and Anne B. McCoy

J. Phys. Chem. A, Vol. 119, pp. 4170-4176

DOI Link: 10.1021/acs.jpca.5b03114

Understanding the Ionic Liquid [NC₄₁₁₁][NTf₂] from Individual Building Blocks: An IR-Spectroscopic Study

Kenny Hanke*, Matin Kaufmann, Gerhard Schwaab, Martina Havenith, Conrad Wolke*, Olga Gorlova, Mark A. Johnson, Bishnu Kar, Wolfram Sander, Elsa Sanchez-Garcia

Phys. Chem. Chem. Phys., Vol. 17, pp. 8518-8529

DOI Link: 10.1039/C5CP00116A

Comparison of the local binding motifs in the imidazolium-based ionic liquids [EMIM][BF₄] and [EMMIM][BF4] through cryogenic ion vibrational predissociation spectroscopy: Unraveling the roles of anharmonicity and intermolecular interactions

Joseph A. Fournier, Conrad T. Wolke, Christopher J. Johnson, Anne B. McCoy, and Mark A. Johnson

J. Chem. Phys., Vol. 142, pp. 064306

DOI Link: 10.1063/1.4907199

Cover Articles

Hydrogen Tag Shifts as Vibrational Reporters for Positional Isomers of Formylphenides: Surprising Mobility of the Carbanion Center Upon Collisional Decarboxylation of the Parent Benzoates

DOI Link: https://doi.org/10.1021/acs.jpclett.3c03514

Effects of Microhydration on the Mechanisms of Hydrolysis and Cl^- Substitution in Reactions of N₂O₅ and Seawater

DOI Link: https://doi.org/10.1002/cphc.202200819

Water Network Shape-Dependence of Local Interactions with the Microhydrated –NO₂⁻ and –CO₂⁻ Anionic Head Groups by Cold Ion Vibrational Spectroscopy

DOI Link: 10.1021/acs.jpca.2c00721

Preparation and Characterization of the Halogen Bonding Motif in the Isolated Cl⁻∙IOH Complex with Cryogenic Ion Vibrational Spectroscopy

DOI Link: 10.1021/acs.jpclett.2c00218

Vibrational signatures of HNO₃ acidity when complexed with microhydrated alkali metal ions, M⁺∙(HNO₃)(H₂O)_n=5 (M=Li, K, Na, Rb, Cs), at 20 K

DOI Link: 10.1021/acs.jpca.1c10352

Size-Dependent Onset of Nitric Acid Dissociation in Cs⁺(HNO₃)(H₂O)_n=0-11 Clusters at 20 K

DOI Link: 10.1021/acs.jpclett.1c00235

Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water With Isotopomer-Selective Spectroscopy of Cold Clusters

DOI Link: 10.1021/acs.jpca.0c07795

Ionic Liquid Clusters Generated from Electrospray Thrusters: Cold Ion Spectroscopic Signatures of Size-Dependent Acid−Base Interactions

DOI Link: 10.1021/acs.jpca.0c07595

Vibrational Spectroscopy of the Cryogenically Cooled O- and N-Protomers of 4-Aminobenzoic Acid: Tag Effects, Isotopic Labels, and Identification of the E,Z Isomer of the O-Protomer

DOI Link: 10.1016/j.ijms.2020.116427

Spectroscopic Signatures of Mode-Dependent Tunnel Splitting in the Iodide-Water Binary Complex

DOI Link: 10.1021/acs.jpca.0c00853

Integration of High-Resolution Mass Spectrometry with Cryogenic Ion Vibrational Spectroscopy

DOI Link: 10.1007/s13361-019-02238-y

Tag-Free and Isotopomer-Selective Vibrational Spectroscopy of the Cryogenically Cooled H₉O₄⁺ Cation with Two-Color, IR-IR Double-Resonance: Isolating the Spectral Signature of a Single OH Group in the Hydronium Ion Core

DOI Link: 10.1021/acs.jpca.8b08507

Isolation of the site-specific anharmonicities of individual water molecules in the Iˉ∙(H₂O)₂ complex using tag‐free, isotopomer selective IR‐IR double resonance

DOI Link: 10.1016/j.cplett.2017.09.042

Spectroscopic characterization of a strongly interacting C₍₂₎H group on the EMIM⁺ cation in the (EMIM⁺)₂Xˉ, (X = BF₄, Cl, Br, and I) ternary building blocks of ionic liquids

DOI Link: 10.1063/1.5009009

Capture of CO₂ by a Cationic Ni^I Complex in the Gas Phase and Characterization of the Bound Activated CO₂ Molecule through Cryogenic Ion Vibrational Predissociation Spectroscopy

DOI Link: 10.1002/anie.201507965

Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H⁺(H₂O)_n=2-28 Clusters

DOI Link: 10.1021/acs.jpca.5b04355

Modes of Activation of Organometallic Iridium Complexes for Catalytic Water and C-H Oxidation

DOI Link: 10.1021/ic402390t

Vibrational manifestations of strong non-Condon effects in the H₃O⁺·X₃(X = Ar, N₂, CH4, H2O) complexes: A possible explanation for the intensity in the “association band” in the vibrational spectrum of water

DOI Link: 10.1039/C2CP24110B

Publications

2017

Disentangling the complex vibrational spectrum of the protonated water trimer, H+(H2O)3 with two-color IR-IR photodissociation of the bare ion and anharmonic VSCF/VCI theory

Identification and Partial Structural Characterization of Mass Isolated Valsartan and its Metabolite with Cryogenic Ion Vibrational Predissociation (CIVP) Spectroscopy

Hidden Role of Intermolecular Proton Transfer in the Anomalously Diffuse Vibrational Spectrum of a Trapped Hydronium Ion

Applications of gas phase cryogenic vibrational spectroscopy to characterize the CO2, CO, N2 and N2O interactions with the open coordination site on a Ni(I) macrocycle using dual cryogenic ion traps

Coordination-Dependent Spectrosocpic Signatures of Divalent Metal Ion Binding to Carboxylate Head Groups: H2-and He-Tagged Vibrational Spectra of M2+·RCO2– (M = Mg and Ca, R = -CD3, and -CD2CD3) Complexes

2016

Spectroscopic Snapshots of the Proton-transfer Mechanism in Water

Capture of CO2 by a Cationic NiI Complex in the Gas Phase and Characterization of the Bound Activated CO2 Molecule through Cryogenic Ion Vibrational Predissociation Spectroscopy

Characterization of the primary hydration shell of the hydroxide ion with H2 tagging vibrational spectroscopy of the OH¯(H2O)n=2,3 and OD¯(D2O)n=2,3 clusters

Catalytic Oxygen Evolution from Mn Complexes with an Oxidation-Resistant N,N,O-donor Ligand

Gas Phase Vibrational Spectroscopy of the Protonated Water Pentamer: The Roll of Isomers and Nuclear Quantum Effects

Alkali-Controlled C–H Cleavage or N–C Bond Formation by N2-Derived Iron Nitrides and Imides

Isotopomer-selective Spectra of a Single Intact H2O Molecule in the Cs+(D2O)5H2O Isotopomers: Going Beyond Pattern Recognition to Harvest the Structural Information Encoded in Vibrational Spectra

2015

Diffuse Vibrational Signature of a Single Proton Embedded in the Oxalate Scaffold, HO2CCO2-

Water Network-Mediated, Electron-Induced Proton Transfer in Anionic [C5H5N·(H2O)n]¯ Clusters

Synthesis, Characterization, and Nitrogenase-Relevant Reactions of an Iron Sulfide Complex with a Bridging Hydride

Vibrational Signatures of Solvent-Mediated Deformation of the Ternary Core Ions in Size-Selected [MgSO4Mg(H2O)n=4-11]2+ Clusters

Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2-28 Clusters

Persistence of Dual Free Internal Rotation in the Helium “Tagged” NH4+(H2O)∙Hen=0-3 Ion-Molecule Complexes: Expanding the Case for Quantum Delocalization in He Tagging

Understanding the Ionic Liquid [NC4111][NTf2] from Individual Building Blocks: An IR-Spectroscopic Study

Comparison of the local binding motifs in the imidazolium-based ionic liquids [EMIM][BF4] and [EMMIM][BF4] through cryogenic ion vibrational predissociation spectroscopy: Unraveling the roles of anharmonicity and intermolecular interactions

Disentangling the complex vibrational spectrum of the protonated water trimer, H⁺(H₂O)₃ with two-color IR-IR photodissociation of the bare ion and anharmonic VSCF/VCI theory

Applications of gas phase cryogenic vibrational spectroscopy to characterize the CO₂, CO, N₂ and N₂O interactions with the open coordination site on a Ni(I) macrocycle using dual cryogenic ion traps

Coordination-Dependent Spectrosocpic Signatures of Divalent Metal Ion Binding to Carboxylate Head Groups: H₂-and He-Tagged Vibrational Spectra of M²⁺·RCO₂^– (M = Mg and Ca, R = -CD3, and -CD2CD3) Complexes

Capture of CO₂ by a Cationic Ni^I Complex in the Gas Phase and Characterization of the Bound Activated CO₂ Molecule through Cryogenic Ion Vibrational Predissociation Spectroscopy

Characterization of the primary hydration shell of the hydroxide ion with H₂ tagging vibrational spectroscopy of the OH¯(H₂O)_n=2,3 and OD¯(D₂O)_n=2,3 clusters

Alkali-Controlled C–H Cleavage or N–C Bond Formation by N₂-Derived Iron Nitrides and Imides

Isotopomer-selective Spectra of a Single Intact H₂O Molecule in the Cs⁺(D₂O)₅H₂O Isotopomers: Going Beyond Pattern Recognition to Harvest the Structural Information Encoded in Vibrational Spectra

Diffuse Vibrational Signature of a Single Proton Embedded in the Oxalate Scaffold, HO₂CCO₂^-

Water Network-Mediated, Electron-Induced Proton Transfer in Anionic [C₅H₅N·(H₂O)_n]¯ Clusters

Vibrational Signatures of Solvent-Mediated Deformation of the Ternary Core Ions in Size-Selected [MgSO₄Mg(H₂O)_n=4-11]²⁺ Clusters

Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H⁺(H₂O)_n=2-28 Clusters

Persistence of Dual Free Internal Rotation in the Helium “Tagged” NH₄⁺(H₂O)∙He_n=0-3 Ion-Molecule Complexes: Expanding the Case for Quantum Delocalization in He Tagging

Understanding the Ionic Liquid [NC₄₁₁₁][NTf₂] from Individual Building Blocks: An IR-Spectroscopic Study

Comparison of the local binding motifs in the imidazolium-based ionic liquids [EMIM][BF₄] and [EMMIM][BF4] through cryogenic ion vibrational predissociation spectroscopy: Unraveling the roles of anharmonicity and intermolecular interactions