Speaker
Description
Reaction Force Constant As a Descriptor of the Principle of Non-Perfect Synchronization
Pablo Jaque, Sebastián Richter, Agustín Albornoz and César Barrales Martínez
Departamento de Química Orgánica y Fisicoquímica, Facultad de Ciencias Químicas y Farmacéuticas, Universidad de Chile, Olivos 1007, Independencia Santiago, Chile
Centro de Modelamiento Molecular, Biofísica y Bioinformática, CM2B2, Universidad de Chile, Sergio Livingstone 1007, Independencia, Santiago, Chile
Instituto de Investigación Interdisciplinaria (I3), Vicerrectoría Académica, and Centro de Bioinformática, Simulación y Modelado (CBSM), Facultad de Ingeniería, Universidad de Talca, Campus Lircay, 3460000 Talca, Chile
pablo.jaque@ciq.uchile.cl
In this study, a small set of 1,3-dipolar cycloaddition reactions (see Scheme 1) that proceed at the same exothermicity is presented [1]. Our main objective was to extend the application of the reaction force constant concept [2] to gain an understanding of the reactivity principles. Inspired by a recent article where we show that the Bell-Evans-Polanyi principle is fulfilled under the condition of an equal degree of (a)synchronicity [3], here, we demonstrate that the reaction force constant (see Figure 1) is also a suitable descriptor to quantify the principle of non-perfect synchronization proposed by Bernasconi as a way to understand deviations from the Bell-Evans-Polanyi principle.
Scheme 1
Figure 1
Acknowledgements. The authors thank ANID-Fondecyt through the grants No 1231241 (PJ), 11240351 (CBM), and ANID-Chile for PhD Fellowhips Nos. 21211222 (SR) and 21242674 (AA).
[1] C. Barrales-Martínez, D. J. Carmona, J. Oller, A. F. Flor-Lopez, K. Urrutia-Fernández, S. Richter, A. Albornoz, J. Martínez-Araya, P. Jaque. J. Mol. Model., 2024, 30, 374.
[2] P. Jaque, A. Toro-Labbé, P. Geerlings, P. Politzer, Chem. Phys. Lett., 2008, 456,135-140.
[3] C. Barrales-Martínez, P. Jaque, Phys. Chem. Chem. Phys., 2022, 24, 1477214779.
