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Collect. Czech. Chem. Commun. 2008, 73, 822-830
https://doi.org/10.1135/cccc20080822

The Position-Dependent Reaction Force Constant in Bond Dissociation/Formation

Peter Politzera,b,* and Jane S. Murraya,b

a Department of Chemistry, University of New Orleans, New Orleans, LA 70148, U.S.A.
b Department of Chemistry, Cleveland State University, Cleveland, OH 44115, U.S.A.

Crossref Cited-by Linking

  • Politzer Peter, Gutiérrez-Oliva Soledad, Clark Timothy, Murray Jane S.: Correspondence between the reaction force minimum and the onset of abrupt variations of the kinetic and potential energies in bond dissociation and formation. J Mol Model 2024, 30. <https://doi.org/10.1007/s00894-024-06101-0>
  • Yepes Diana, Munarriz Julen, l’Anson Daniel, Contreras-Garcia Julia, Jaque Pablo: Real-Space Approach to the Reaction Force: Understanding the Origin of Synchronicity/Nonsynchronicity in Multibond Chemical Reactions. J. Phys. Chem. A 2020, 124, 1959. <https://doi.org/10.1021/acs.jpca.9b10508>
  • Yepes Diana, Valenzuela Joel, Martínez-Araya Jorge I., Pérez Patricia, Jaque Pablo: Effect of the exchange–correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels–Alder reactions: a reaction force constant analysis. Phys. Chem. Chem. Phys. 2019, 21, 7412. <https://doi.org/10.1039/C8CP02284D>
  • Yepes Diana, Martínez-Araya Jorge I., Jaque Pablo: Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis. J Mol Model 2018, 24. <https://doi.org/10.1007/s00894-017-3563-x>
  • Jędrzejewski Mateusz, Ordon Piotr, Komorowski Ludwik: Atomic Resolution for the Energy Derivatives on the Reaction Path. J. Phys. Chem. A 2016, 120, 3780. <https://doi.org/10.1021/acs.jpca.6b03408>
  • Yepes Diana, Murray Jane S., Santos Juan C., Toro-Labbé Alejandro, Politzer Peter, Jaque Pablo: Fine structure in the transition region: reaction force analyses of water-assisted proton transfers. J Mol Model 2013, 19, 2689. <https://doi.org/10.1007/s00894-012-1475-3>
  • Murray Jane S., Lane Pat, Nieder Anian, Klapötke Thomas M., Politzer Peter: Enhanced detonation sensitivities of silicon analogs of PETN: reaction force analysis and the role of σ–hole interactions. Theor Chem Acc 2010, 127, 345. <https://doi.org/10.1007/s00214-009-0723-9>
  • Politzer Peter, Reimers Jeffrey R., Murray Jane S., Toro-Labbé Alejandro: Reaction Force and Its Link to Diabatic Analysis: A Unifying Approach to Analyzing Chemical Reactions. J. Phys. Chem. Lett. 2010, 1, 2858. <https://doi.org/10.1021/jz101135y>
  • Murray Jane S., Toro-Labbé Alejandro, Gutiérrez-Oliva Soledad, Politzer Peter: Identification of pseudodiatomic behavior in polyatomic bond dissociation: Reaction force analysis. The Journal of Chemical Physics 2010, 132. <https://doi.org/10.1063/1.3397068>
  • Murray Jane S., Lane Pat, Göbel Michael, Klapötke Thomas M., Politzer Peter: Reaction force analyses of nitro-aci tautomerizations of trinitromethane, the elusive trinitromethanol, picric acid and 2,4-dinitro-1H-imidazole. Theor Chem Acc 2009, 124, 355. <https://doi.org/10.1007/s00214-009-0620-2>
  • Murray Jane S., Toro-Labbé Alejandro, Clark Tim, Politzer Peter: Analysis of diatomic bond dissociation and formation in terms of the reaction force and the position-dependent reaction force constant. J Mol Model 2009, 15, 701. <https://doi.org/10.1007/s00894-008-0400-2>
  • Burda Jaroslav V., Murray Jane S., Toro-Labbé Alejandro, Gutiérrez-Oliva Soledad, Politzer Peter: Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene. J. Phys. Chem. A 2009, 113, 6500. <https://doi.org/10.1021/jp9025927>