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Title: Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO 2 reduction catalysts

Abstract

To facilitate computational investigation of intermolecular interactions in the solution phase, we report the development of ALMO-EDA(solv), a scheme that allows the application of continuum solvent models within the framework of energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs). In this scheme, all the quantum mechanical states involved in the variational EDA procedure are computed with the presence of solvent environment so that solvation effects are incorporated in the evaluation of all its energy components. After validation on several model complexes, we employ ALMO-EDA(solv) to investigate substituent effects on two classes of complexes that are related to molecular CO2 reduction catalysis. For [FeTPP(CO2-κC)]2- (TPP = tetraphenylporphyrin), we reveal that two ortho substituents which yield most favorable CO2 binding, –N(CH3)3+ (TMA) and –OH, stabilize the complex via through-structure and through-space mechanisms, respectively. The coulombic interaction between the positively charged TMA group and activated CO2 is found to be largely attenuated by the polar solvent. Furthermore, we also provide computational support for the design strategy of utilizing bulky, flexible ligands to stabilize activated CO2 via long-range Coulomb interactions, which creates biomimetic solvent-inaccessible “pockets” in that electrostatics is unscreened. For the reactant and product complexes associated with the electron transfermore » from the p-terphenyl radical anion to CO2, we demonstrate that the double terminal substitution of p-terphenyl by electron-withdrawing groups considerably strengthens the binding in the product state while moderately weakens that in the reactant state, which are both dominated by the substituent tuning of the electrostatics component. These applications illustrate that this new extension of ALMO-EDA provides a valuable means to unravel the nature of intermolecular interactions and quantify their impacts on chemical reactivity in solution.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [5]
+ Show Author Affiliations
  1. Department of Chemistry, University of California at Berkeley, Berkeley, CA 94720, USA
  2. Mork Family Department of Chemical Engineering and Material Science, University of Southern California, Los Angeles, CA 90089, USA
  3. Department of Chemistry, University of California at Berkeley, Berkeley, CA 94720, USA, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA, Department of Molecular and Cell Biology, University of California Berkeley, Berkeley, CA 94720, USA
  4. Mork Family Department of Chemical Engineering and Material Science, University of Southern California, Los Angeles, CA 90089, USA, Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA
  5. Department of Chemistry, University of California at Berkeley, Berkeley, CA 94720, USA, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; National Science Foundation (NSF)
OSTI Identifier:
1734942
Alternate Identifier(s):
OSTI ID: 1779270
Grant/Contract Number:  
AC02-05CH11231; CHE-1955643
Resource Type:
Published Article
Journal Name:
Chemical Science
Additional Journal Information:
Journal Name: Chemical Science Journal Volume: 12 Journal Issue: 4; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Mao, Yuezhi, Loipersberger, Matthias, Kron, Kareesa J., Derrick, Jeffrey S., Chang, Christopher J., Sharada, Shaama Mallikarjun, and Head-Gordon, Martin. Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO 2 reduction catalysts. United Kingdom: N. p., 2021. Web. doi:10.1039/D0SC05327A.
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Mao, Yuezhi, Loipersberger, Matthias, Kron, Kareesa J., Derrick, Jeffrey S., Chang, Christopher J., Sharada, Shaama Mallikarjun, & Head-Gordon, Martin. Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO 2 reduction catalysts. United Kingdom. https://doi.org/10.1039/D0SC05327A
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Mao, Yuezhi, Loipersberger, Matthias, Kron, Kareesa J., Derrick, Jeffrey S., Chang, Christopher J., Sharada, Shaama Mallikarjun, and Head-Gordon, Martin. Thu . "Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO 2 reduction catalysts". United Kingdom. https://doi.org/10.1039/D0SC05327A.
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@article{osti_1734942,
title = {Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO 2 reduction catalysts},
author = {Mao, Yuezhi and Loipersberger, Matthias and Kron, Kareesa J. and Derrick, Jeffrey S. and Chang, Christopher J. and Sharada, Shaama Mallikarjun and Head-Gordon, Martin},
abstractNote = {To facilitate computational investigation of intermolecular interactions in the solution phase, we report the development of ALMO-EDA(solv), a scheme that allows the application of continuum solvent models within the framework of energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs). In this scheme, all the quantum mechanical states involved in the variational EDA procedure are computed with the presence of solvent environment so that solvation effects are incorporated in the evaluation of all its energy components. After validation on several model complexes, we employ ALMO-EDA(solv) to investigate substituent effects on two classes of complexes that are related to molecular CO2 reduction catalysis. For [FeTPP(CO2-κC)]2- (TPP = tetraphenylporphyrin), we reveal that two ortho substituents which yield most favorable CO2 binding, –N(CH3)3+ (TMA) and –OH, stabilize the complex via through-structure and through-space mechanisms, respectively. The coulombic interaction between the positively charged TMA group and activated CO2 is found to be largely attenuated by the polar solvent. Furthermore, we also provide computational support for the design strategy of utilizing bulky, flexible ligands to stabilize activated CO2 via long-range Coulomb interactions, which creates biomimetic solvent-inaccessible “pockets” in that electrostatics is unscreened. For the reactant and product complexes associated with the electron transfer from the p-terphenyl radical anion to CO2, we demonstrate that the double terminal substitution of p-terphenyl by electron-withdrawing groups considerably strengthens the binding in the product state while moderately weakens that in the reactant state, which are both dominated by the substituent tuning of the electrostatics component. These applications illustrate that this new extension of ALMO-EDA provides a valuable means to unravel the nature of intermolecular interactions and quantify their impacts on chemical reactivity in solution.},
doi = {10.1039/D0SC05327A},
journal = {Chemical Science},
number = 4,
volume = 12,
place = {United Kingdom},
year = {Thu Feb 04 00:00:00 EST 2021},
month = {Thu Feb 04 00:00:00 EST 2021}
}
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  • Journal of the American Chemical Society, Vol. 136, Issue 46
  • DOI: 10.1021/ja508192y

Positional effects of second-sphere amide pendants on electrochemical CO 2 reduction catalyzed by iron porphyrins
journal, January 2018

  • Nichols, Eva M.; Derrick, Jeffrey S.; Nistanaki, Sepand K.
  • Chemical Science, Vol. 9, Issue 11
  • DOI: 10.1039/C7SC04682K

A standard grid for density functional calculations
journal, July 1993

Syntheses and CO2 reduction activities of π-expanded/extended iron porphyrin complexes
journal, January 2017

  • Okabe, Yuki; Lee, Sze Koon; Kondo, Mio
  • JBIC Journal of Biological Inorganic Chemistry, Vol. 22, Issue 5
  • DOI: 10.1007/s00775-017-1438-3

Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges
journal, October 2007

  • Marenich, Aleksandr V.; Olson, Ryan M.; Kelly, Casey P.
  • Journal of Chemical Theory and Computation, Vol. 3, Issue 6
  • DOI: 10.1021/ct7001418

Frontiers, Opportunities, and Challenges in Biochemical and Chemical Catalysis of CO 2 Fixation
journal, June 2013

  • Appel, Aaron M.; Bercaw, John E.; Bocarsly, Andrew B.
  • Chemical Reviews, Vol. 113, Issue 8
  • DOI: 10.1021/cr300463y

Electrons, Photons, Protons and Earth-Abundant Metal Complexes for Molecular Catalysis of CO 2 Reduction
journal, November 2016

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