Quantum catalysis: The modeling of catalytic transition states

Michael B. Hall, Peter Margl, Gabor Náray-Szabó, Vern L. Schramm, Donald G. Truhlar, Rutger A. van Santen, Arieh Warshel, Jerry L. Whitten

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

9 Citations (Scopus)

Abstract

We present an introduction to the computational modeling of transition states for catalytic reactions. We consider both homogeneous catalysis and heterogeneous catalysis, including organometallic catalysts, enzymes, zeolites and metal oxides, and metal surfaces. We summarize successes, promising approaches, and problems. We attempt to delineate the key issues and summarize the current status of our understanding of these issues. Topics covered include basis sets, classical trajectories, cluster calculations, combined quantum-mechanical/molecular-mechanical (QM/MM) methods, density functional theory, electrostatics, empirical valence bond theory, free energies of activation, frictional effects and nonequilibrium solvation, kinetic isotope effects, localized orbitals at surfaces, the reliability of correlated electronic structure calculations, the role of d orbitals in transition metals, transition state geometries, and tunneling.

Original languageEnglish
Title of host publicationTransition state modeling for catalysis : developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998
EditorsD.G. Truhlar, K. Morokuma
Place of PublicationWashington, DC
PublisherAmerican Chemical Society
Chapter1
Pages2-17
Number of pages16
ISBN (Print)0-8412-3610-0
DOIs
Publication statusPublished - 1 Dec 1999
Eventconference; 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998; 1998-03-29; 1998-04-02 -
Duration: 29 Mar 19982 Apr 1998

Publication series

NameACS Symposium Series
Volume721
ISSN (Print)0097-6156

Conference

Conferenceconference; 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998; 1998-03-29; 1998-04-02
Period29/03/982/04/98
Other215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998

Fingerprint

Catalysis
Metals
Zeolites
Solvation
Organometallics
Isotopes
Oxides
Free energy
Electronic structure
Transition metals
Density functional theory
Electrostatics
Enzymes
Chemical activation
Trajectories
Catalysts
Kinetics
Geometry

Cite this

Hall, M. B., Margl, P., Náray-Szabó, G., Schramm, V. L., Truhlar, D. G., van Santen, R. A., ... Whitten, J. L. (1999). Quantum catalysis: The modeling of catalytic transition states. In D. G. Truhlar, & K. Morokuma (Eds.), Transition state modeling for catalysis : developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998 (pp. 2-17). (ACS Symposium Series; Vol. 721). Washington, DC: American Chemical Society. https://doi.org/10.1021/bk-1999-0721.ch001
Hall, Michael B. ; Margl, Peter ; Náray-Szabó, Gabor ; Schramm, Vern L. ; Truhlar, Donald G. ; van Santen, Rutger A. ; Warshel, Arieh ; Whitten, Jerry L. / Quantum catalysis : The modeling of catalytic transition states. Transition state modeling for catalysis : developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998. editor / D.G. Truhlar ; K. Morokuma. Washington, DC : American Chemical Society, 1999. pp. 2-17 (ACS Symposium Series).
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abstract = "We present an introduction to the computational modeling of transition states for catalytic reactions. We consider both homogeneous catalysis and heterogeneous catalysis, including organometallic catalysts, enzymes, zeolites and metal oxides, and metal surfaces. We summarize successes, promising approaches, and problems. We attempt to delineate the key issues and summarize the current status of our understanding of these issues. Topics covered include basis sets, classical trajectories, cluster calculations, combined quantum-mechanical/molecular-mechanical (QM/MM) methods, density functional theory, electrostatics, empirical valence bond theory, free energies of activation, frictional effects and nonequilibrium solvation, kinetic isotope effects, localized orbitals at surfaces, the reliability of correlated electronic structure calculations, the role of d orbitals in transition metals, transition state geometries, and tunneling.",
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Hall, MB, Margl, P, Náray-Szabó, G, Schramm, VL, Truhlar, DG, van Santen, RA, Warshel, A & Whitten, JL 1999, Quantum catalysis: The modeling of catalytic transition states. in DG Truhlar & K Morokuma (eds), Transition state modeling for catalysis : developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998. ACS Symposium Series, vol. 721, American Chemical Society, Washington, DC, pp. 2-17, conference; 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998; 1998-03-29; 1998-04-02, 29/03/98. https://doi.org/10.1021/bk-1999-0721.ch001

Quantum catalysis : The modeling of catalytic transition states. / Hall, Michael B.; Margl, Peter; Náray-Szabó, Gabor; Schramm, Vern L.; Truhlar, Donald G.; van Santen, Rutger A.; Warshel, Arieh; Whitten, Jerry L.

Transition state modeling for catalysis : developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998. ed. / D.G. Truhlar; K. Morokuma. Washington, DC : American Chemical Society, 1999. p. 2-17 (ACS Symposium Series; Vol. 721).

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

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AB - We present an introduction to the computational modeling of transition states for catalytic reactions. We consider both homogeneous catalysis and heterogeneous catalysis, including organometallic catalysts, enzymes, zeolites and metal oxides, and metal surfaces. We summarize successes, promising approaches, and problems. We attempt to delineate the key issues and summarize the current status of our understanding of these issues. Topics covered include basis sets, classical trajectories, cluster calculations, combined quantum-mechanical/molecular-mechanical (QM/MM) methods, density functional theory, electrostatics, empirical valence bond theory, free energies of activation, frictional effects and nonequilibrium solvation, kinetic isotope effects, localized orbitals at surfaces, the reliability of correlated electronic structure calculations, the role of d orbitals in transition metals, transition state geometries, and tunneling.

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Hall MB, Margl P, Náray-Szabó G, Schramm VL, Truhlar DG, van Santen RA et al. Quantum catalysis: The modeling of catalytic transition states. In Truhlar DG, Morokuma K, editors, Transition state modeling for catalysis : developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998. Washington, DC: American Chemical Society. 1999. p. 2-17. (ACS Symposium Series). https://doi.org/10.1021/bk-1999-0721.ch001