Substituent effects on H3+ formation via H2 roaming mechanisms from organic molecules under strong-field photodissociation

Ekanayake, Nagitha; Nairat, Muath; Weingartz, Nicholas P.; Michie, Matthew J.; Levine, Benjamin G.; Dantus, Marcos

doi:10.1063/1.5065387

Title: Substituent effects on H₃⁺ formation via H₂ roaming mechanisms from organic molecules under strong-field photodissociation

Abstract

Roaming chemical reactions are often associated with neutral molecules. The recent findings of roaming processes in ionic species, in particular, ones that lead to the formation of H³⁺ under strong-field laser excitation, are of considerable interest. Given that such gas-phase reactions are initiated by double ionization and subsequently facilitated through deprotonation, in this work we investigate the strong-field photodissociation of ethanethiol, also known as ethyl mercaptan, and compare it to results from ethanol. Contrary to expectations, the H³⁺ yield was found to be an order of magnitude lower for ethanethiol at certain laser field intensities, despite its lower ionization energy and higher acidity compared to ethanol. In-depth analysis of the femtosecond time-resolved experimental findings, supported by ab initio quantum mechanical calculations, provides key information regarding the roaming mechanisms related to H³⁺ formation. Results of this study on the dynamics of dissociative half-collisions involving H³⁺, a vital cation which acts as a Brønsted–Lowry acid protonating interstellar organic compounds, may also provide valuable information regarding the formation mechanisms and observed natural abundances of complex organic molecules in interstellar media and planetary atmospheres.

Authors:

^[1]; Nairat, Muath ^[1]; Weingartz, Nicholas P. ^[1];

^[1];

^[1]

Michigan State Univ., East Lansing, MI (United States)

Publication Date:: Mon Dec 31 00:00:00 EST 2018

Research Org.:: Michigan State Univ., East Lansing, MI (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Science Foundation (NSF)

OSTI Identifier:: 1610693

Grant/Contract Number:: SC0002325; CHE-1565634

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 149; Journal Issue: 24; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Chemistry; Physics

Citation Formats


                    Ekanayake, Nagitha, Nairat, Muath, Weingartz, Nicholas P., Michie, Matthew J., Levine, Benjamin G., and Dantus, Marcos. Substituent effects on H3+ formation via H2 roaming mechanisms from organic molecules under strong-field photodissociation.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5065387.

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                    Ekanayake, Nagitha, Nairat, Muath, Weingartz, Nicholas P., Michie, Matthew J., Levine, Benjamin G., & Dantus, Marcos. Substituent effects on H3+ formation via H2 roaming mechanisms from organic molecules under strong-field photodissociation.  United States.  https://doi.org/10.1063/1.5065387

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                    Ekanayake, Nagitha, Nairat, Muath, Weingartz, Nicholas P., Michie, Matthew J., Levine, Benjamin G., and Dantus, Marcos. Mon .  
"Substituent effects on H3+ formation via H2 roaming mechanisms from organic molecules under strong-field photodissociation".  United States.  https://doi.org/10.1063/1.5065387.  https://www.osti.gov/servlets/purl/1610693.

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@article{osti_1610693,

  title        = {Substituent effects on H3+ formation via H2 roaming mechanisms from organic molecules under strong-field photodissociation},

  author       = {Ekanayake, Nagitha and Nairat, Muath and Weingartz, Nicholas P. and Michie, Matthew J. and Levine, Benjamin G. and Dantus, Marcos},

  abstractNote = {Roaming chemical reactions are often associated with neutral molecules. The recent findings of roaming processes in ionic species, in particular, ones that lead to the formation of H3+ under strong-field laser excitation, are of considerable interest. Given that such gas-phase reactions are initiated by double ionization and subsequently facilitated through deprotonation, in this work we investigate the strong-field photodissociation of ethanethiol, also known as ethyl mercaptan, and compare it to results from ethanol. Contrary to expectations, the H3+ yield was found to be an order of magnitude lower for ethanethiol at certain laser field intensities, despite its lower ionization energy and higher acidity compared to ethanol. In-depth analysis of the femtosecond time-resolved experimental findings, supported by ab initio quantum mechanical calculations, provides key information regarding the roaming mechanisms related to H3+ formation. Results of this study on the dynamics of dissociative half-collisions involving H3+, a vital cation which acts as a Brønsted–Lowry acid protonating interstellar organic compounds, may also provide valuable information regarding the formation mechanisms and observed natural abundances of complex organic molecules in interstellar media and planetary atmospheres.},

  doi          = {10.1063/1.5065387},

  journal      = {Journal of Chemical Physics},

  number       = 24,

  volume       = 149,

  place        = {United States},

  year         = {Mon Dec 31 00:00:00 EST 2018},

  month        = {Mon Dec 31 00:00:00 EST 2018}

}

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Works referencing / citing this record:

Strong-field control of H3+ production from methanol dications: Selecting between local and extended formation mechanisms
journal, February 2020

Iwamoto, Naoki; Schwartz, Charles J.; Jochim, Bethany
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Collision-induced and complex-mediated roaming dynamics in the H + C ₂ H ₄ → H ₂ + C ₂ H ₃ reaction
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Quantum coherent control of H ₃ ⁺ formation in strong fields
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Michie, Matthew J.; Ekanayake, Nagitha; Weingartz, Nicholas P.
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Title: Substituent effects on H3+ formation via H2 roaming mechanisms from organic molecules under strong-field photodissociation

Abstract

Citation Formats

Stereodynamical Origin of Anti-Arrhenius Kinetics: Negative Activation Energy and Roaming for a Four-Atom Reaction journal, April 2015

Photodissociation dynamics of ethanethiol in clusters: complementary information from velocity map imaging, mass spectrometry and calculations journal, January 2015

Dissociation processes of polyatomic molecules journal, October 1975

The Sulfur Cycle journal, February 1972

Sequential and nonsequential contributions to double ionization in strong laser fields journal, February 2000

Theoretical study of unimolecular decomposition of allene cations journal, December 2008

The Roaming Atom: Straying from the Reaction Path in Formaldehyde Decomposition journal, November 2004

General atomic and molecular electronic structure system journal, November 1993

Molpro: a general-purpose quantum chemistry program package: Molpro journal, July 2011

Coherent vibrations in methanol cation probed by periodic H3+ ejection after double ionization journal, March 2018

Half‐collision description of final state distributions of the photodissociation of polyatomic molecules journal, April 1981

Chemical reaction dynamics journal, January 2017

Photochemistry of methanethiol at 254 and 214 nm journal, January 1973

Organic Molecules in the Interstellar Medium, Comets, and Meteorites: A Voyage from Dark Clouds to the Early Earth journal, September 2000

From Roaming Atoms to Hopping Surfaces: Mapping Out Global Reaction Routes in Photochemistry journal, March 2015

Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules journal, June 2005

Theories and simulations of roaming journal, January 2017

Polyatomic Molecules under Intense Femtosecond Laser Irradiation journal, November 2014

Photodissociation Dynamics of Acetophenone and Its Derivatives with Intense Nonresonant Femtosecond Pulses journal, March 2011

Gas-grain chemical models of star-forming molecular clouds as constrained by ISO and SWAS observations journal, November 2001

Einige Bemerkungen über den Begriff der Säuren und Basen journal, January 1923

Interstellar molecule reactions journal, October 1976

The uniqueness of hydrogen journal, January 1923

Roaming Radicals journal, May 2011

Roaming journal, April 2014

Phase dependence of OD+, HOD+, and H3+ ions released from the deuterated dication of methanol under ω/2ω laser field irradiation journal, April 2015

Ejection of triatomic hydrogen molecular ion from methanol in intense laser fields journal, October 2005

Mechanisms and time-resolved dynamics for trihydrogen cation (H3 +) formation from organic molecules in strong laser fields journal, July 2017

Roaming-mediated ultrafast isomerization of geminal tri-bromides in the gas and liquid phases journal, June 2015

Toward Understanding the Roaming Mechanism in H + MgH → Mg + HH Reaction journal, February 2016

Vibronic structure of alkoxy radicals via photoelectron spectroscopy journal, January 2000

Roaming reactions: The third way journal, November 2011

Molecule formation in the interstellar gas journal, June 1976

Roaming dynamics in radical addition–elimination reactions journal, June 2014

H2 roaming chemistry and the formation of H3+ from organic molecules in strong laser fields journal, December 2018

Disentangling the volume effect through intensity-difference spectra:? application to laser-induced dissociation of H2+ journal, January 2005

Strong-field control of H3+ production from methanol dications: Selecting between local and extended formation mechanisms journal, February 2020

Collision-induced and complex-mediated roaming dynamics in the H + C 2 H 4 → H 2 + C 2 H 3 reaction journal, January 2020

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Title: Substituent effects on H₃⁺ formation via H₂ roaming mechanisms from organic molecules under strong-field photodissociation

Stereodynamical Origin of Anti-Arrhenius Kinetics: Negative Activation Energy and Roaming for a Four-Atom Reaction
journal, April 2015

Photodissociation dynamics of ethanethiol in clusters: complementary information from velocity map imaging, mass spectrometry and calculations
journal, January 2015

Dissociation processes of polyatomic molecules
journal, October 1975

The Sulfur Cycle
journal, February 1972

Sequential and nonsequential contributions to double ionization in strong laser fields
journal, February 2000

Theoretical study of unimolecular decomposition of allene cations
journal, December 2008

The Roaming Atom: Straying from the Reaction Path in Formaldehyde Decomposition
journal, November 2004

General atomic and molecular electronic structure system
journal, November 1993

Molpro: a general-purpose quantum chemistry program package: Molpro
journal, July 2011

Coherent vibrations in methanol cation probed by periodic H3+ ejection after double ionization
journal, March 2018

Half‐collision description of final state distributions of the photodissociation of polyatomic molecules
journal, April 1981

Chemical reaction dynamics
journal, January 2017

Photochemistry of methanethiol at 254 and 214 nm
journal, January 1973

Organic Molecules in the Interstellar Medium, Comets, and Meteorites: A Voyage from Dark Clouds to the Early Earth
journal, September 2000

From Roaming Atoms to Hopping Surfaces: Mapping Out Global Reaction Routes in Photochemistry
journal, March 2015

Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules
journal, June 2005

Theories and simulations of roaming
journal, January 2017

Polyatomic Molecules under Intense Femtosecond Laser Irradiation
journal, November 2014

Photodissociation Dynamics of Acetophenone and Its Derivatives with Intense Nonresonant Femtosecond Pulses
journal, March 2011

Gas-grain chemical models of star-forming molecular clouds as constrained by ISO and SWAS observations
journal, November 2001

Einige Bemerkungen über den Begriff der Säuren und Basen
journal, January 1923

Interstellar molecule reactions
journal, October 1976

The uniqueness of hydrogen
journal, January 1923

Roaming Radicals
journal, May 2011

Roaming
journal, April 2014

Phase dependence of OD+, HOD+, and H3+ ions released from the deuterated dication of methanol under ω/2ω laser field irradiation
journal, April 2015

Ejection of triatomic hydrogen molecular ion from methanol in intense laser fields
journal, October 2005

Mechanisms and time-resolved dynamics for trihydrogen cation (H3 +) formation from organic molecules in strong laser fields
journal, July 2017

Roaming-mediated ultrafast isomerization of geminal tri-bromides in the gas and liquid phases
journal, June 2015

Toward Understanding the Roaming Mechanism in H + MgH → Mg + HH Reaction
journal, February 2016

Vibronic structure of alkoxy radicals via photoelectron spectroscopy
journal, January 2000

Roaming reactions: The third way
journal, November 2011

Molecule formation in the interstellar gas
journal, June 1976

Roaming dynamics in radical addition–elimination reactions
journal, June 2014

H2 roaming chemistry and the formation of H3+ from organic molecules in strong laser fields
journal, December 2018

Disentangling the volume effect through intensity-difference spectra:? application to laser-induced dissociation of H2+
journal, January 2005

Strong-field control of H3+ production from methanol dications: Selecting between local and extended formation mechanisms
journal, February 2020

Collision-induced and complex-mediated roaming dynamics in the H + C ₂ H ₄ → H ₂ + C ₂ H ₃ reaction
journal, January 2020

Formation of $H_{3}^{+}$ from hydrocarbon dications induced by collisions with charged particles
journal, November 2019

Quantum coherent control of H ₃ ⁺ formation in strong fields
journal, January 2019