Eyringpy is a program for calculating thermochemical properties and rate constants for reactions in the gas phase and in solution. This code is written in Python and its most important features are a user-friendly interface and a simple input format. Unimolecular and bimolecular systems with one and two products are supported. Thermochemical properties are estimated through canonical ensemble and rate constants are computed according to the transition state theory. One-dimensional Wigner and Eckart tunneling corrections are also available. Rate constants of bimolecular reactions involving the formation of pre-reactive complexes are also estimated. Eyringpy introduces specific methods to correct rate constants for reactions in solution, the Collins-Kimball theory to include the diffusion-limit, the Marcus theory for electron transfer processes, and the molar fractions to account for the solvent pH effect. Eyringpy is compatible with Linux, MacOs and Windows.
Rate constants for the reaction CH4 + Cl· → CH3· + HCl, in the range 200-300 K: (a) without corrections, (b) including Wigner correction, (c) including Eckart correction, and (d) experimental values.
Influence of the pH on the rate constants for the reaction NH3 + OH· → NH2· + H2O calculated at 298.15 K, including the diffusion and Eckart tunneling effect corrections.
Eyringpy 1.0 is available for downloading through the Merino Research Group at Cinvestav. To obtain a copy of Eyringpy you should fill out a form and send it to firstname.lastname@example.org or Professor Gabriel Merino or Eugenia Dzib. Then you will receive an executable compatible with the operating system you need.
Please download the order form here.
The Eyringpy user’s manual can be download here.
Please cite the next references:
E. Dzib, J. L. Cabellos, F. Ortiz-Chi, S. Pan, G. Merino, Eyringpy 1.0, Cinvestav, Merida, Yucatan 2018.
For further information about Eyringpy, to report bugs and comments about the manual or the web page, please contact us via email@example.com:
Professor Gabriel Merino
M. Sc. Eugenia Dzib
Papers citing Eyringpy
17. Machado, H. G.; Sanches-Neto, F. O.; Coutinho, N. D.; Mundim, K. C.; Palazzetti, F.; Carvalho-Silva, V. H. "“Transitivity”: A Code for Computing Kinetic and Related Parameters in Chemical Transformations and Transport Phenomena" Molecules, 2019, 24. Accepted.
15. Vo, Q. V.; Van Gon, T.; Van Bay, M.; Mechler, A. "Antioxidant Activities of Monosubstituted Indolinonic Hydroxylamines: A Thermodynamic and Kinetic Study" J. Phys. Chem. B, 2019, 123, 10672–10679.
13. Thong, N. M.; Vo, Q. V.; Huyen, T. L.; Van Bay, M.; Tuan, D.; Nam, P. C. "Theoretical Study for Exploring the Diglycoside Substituent Effect on the Antioxidative Capability of Isorhamnetin Extracted from" ACS Omega, 2019, 4, 14996–15003.
11. Vásquez-Espinal, A.; Yañez, O.; Osorio, E.; Areche, C.; García-Beltrán, O.; Ruiz, L. M.; Cassels, B. K.; Tiznado, W. "Theoretical Study of the Antioxidant Activity of Quercetin Oxidation Products" Front Chem., 2019, 7, 818.
6. S. Gómez and A. Restrepo. "Noble gas dimers confined inside C 70" Phys. Chem. Chem. Phys., 2019, 162, 318.