Estudio teórico de la descomposición térmica del ácido malónico en fase gaseosa y en disolución acuosa


  • Carolina González-Marín Universidad Nacional de Colombia.
  • Sara González-Ochoa Universidad Nacional de Colombia.
  • Lucía Aristizabal-Lanza Universidad Nacional de Colombia.
  • Pablo Ruiz-Rios Universidad Nacional de Colombia.
  • Jairo Quijano-Tobón Universidad Nacional de Colombia.


En este trabajo se presenta el estudio computacional de la reacción de descomposición térmica del ácido malónico. Se modeló mediante dos mecanismos, a cinco temperaturas, en fase gaseosa y en disolución acuosa. Los cálculos fueron realizados mediante la teoría de los funcionales de la densidad. Para las condiciones estudiadas de la reacción, la constante de velocidad fue calculada con la ecuación de Eyring-Polanyi. Los resultados fueron comparados con los valores experimentales reportados. Otro tipo de cálculo realizado fueron los orbitales naturales de enlace. Los resultados obtenidos permitieron discutir diferentes aspectos acerca de los mecanismos de reacción planteados.

Palabras clave: B3LYP, M05-2X, ácido malónico, descomposición térmica, mecanismo de reacción.


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How to Cite

González-Marín, C., González-Ochoa, S., Aristizabal-Lanza, L., Ruiz-Rios, P., & Quijano-Tobón, J. (2019). Estudio teórico de la descomposición térmica del ácido malónico en fase gaseosa y en disolución acuosa. Revista Cubana De Química, 31(2), 155–173. Retrieved from