Version 1
: Received: 18 July 2024 / Approved: 18 July 2024 / Online: 19 July 2024 (10:57:23 CEST)
How to cite:
Gabidia T, O.; Loroño, M.; Paz Rojas, J. L.; Garrido, C. J. A.; Linares Fuentes, T. C.; Córdova, T. C. Computational Study of the Kinetics and Mechanism of Gas-Phase Decomposition of N-diacetamides Using Density Functional Theory. Preprints2024, 2024071551. https://doi.org/10.20944/preprints202407.1551.v1
Gabidia T, O.; Loroño, M.; Paz Rojas, J. L.; Garrido, C. J. A.; Linares Fuentes, T. C.; Córdova, T. C. Computational Study of the Kinetics and Mechanism of Gas-Phase Decomposition of N-diacetamides Using Density Functional Theory. Preprints 2024, 2024071551. https://doi.org/10.20944/preprints202407.1551.v1
Gabidia T, O.; Loroño, M.; Paz Rojas, J. L.; Garrido, C. J. A.; Linares Fuentes, T. C.; Córdova, T. C. Computational Study of the Kinetics and Mechanism of Gas-Phase Decomposition of N-diacetamides Using Density Functional Theory. Preprints2024, 2024071551. https://doi.org/10.20944/preprints202407.1551.v1
APA Style
Gabidia T, O., Loroño, M., Paz Rojas, J. L., Garrido, C. J. A., Linares Fuentes, T. C., & Córdova, T. C. (2024). Computational Study of the Kinetics and Mechanism of Gas-Phase Decomposition of N-diacetamides Using Density Functional Theory. Preprints. https://doi.org/10.20944/preprints202407.1551.v1
Chicago/Turabian Style
Gabidia T, O., Thais Cleofe Linares Fuentes and Tania C Córdova. 2024 "Computational Study of the Kinetics and Mechanism of Gas-Phase Decomposition of N-diacetamides Using Density Functional Theory" Preprints. https://doi.org/10.20944/preprints202407.1551.v1
Abstract
In this research work, we examined the decomposition mechanisms of N-substituted diacetamides. We focused on the substituent effect on the nitrogen lone pair electron delocalization, withdrawing and electron donor groups. DFT functionals used included: B1LYP, B3PW91, CAMB3LYP, LC-BLYP, and X3LYP. Dispersion functions gd3bj were applied when necessary to improve non-covalent interactions in the transition state. Pople with higher angular moments and def2-TZVP basis sets were also applied and were crucial for obtaining consistent thermodynamic parameters. The proposed mechanism involves a six-membered transition state with the extraction of an α hydrogen. Several conformers of N-diacetamides were used to account for the decrease in entropy in the transition state in the rate-determining state. All calculations, including Natural Bond Orbital (NBO) analyses, were performed using the Gaussian16 computational package and its GaussView 6.0 visualizer, along with VMD and GNUPLOT software. The isosurfaces and IBSI indexes were calculated using MultiWFN and IGMPlot, respectively.
Chemistry and Materials Science, Theoretical Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
