Uso de la química computacional como herramienta para la enseñanza de la química en institutiones educativas

This project seeks to introduce the computational chemistry among basic education or first universitary courses students and teachers. This introduction is carried out from the modelling of three dimensional structures and with the execution of simple calculations that allow us to determine chemical and physical properties of some compounds. The difference with respect to how chemistry is traditionally teached is that the proposal presented does not involve the use of reagents. Thermodynamic properties acid-base of low molecular weight organic acids were studied theoretically using GAMESS, MOPAC and GAUSSIAN computational packages. Also, with those packages, acidity constant were calculated and some of the thermodynamic cycles reported in literature was used. These systems were studied at three levels of theory, with the aim of reproduce the conditions used by several authors. However, they did not yield satisfactory results.

• Autores: Patiño Soriano, Dennis Tatiana
• Tipo de recurso: Trabajo de grado de pregrado
• Fecha de publicación: 2017
• Institución: Universidad de Ciencias Aplicadas y Ambientales U.D.C.A
• Repositorio: Repositorio Institucional UDCA
• Idioma: spa
• OAI Identifier: oai:repository.udca.edu.co:11158/657
• Acceso en línea: https://repository.udca.edu.co/handle/11158/657
• Palabra clave: Química; Enseñanza; Acidos base; Acidos orgánicos; Química -- Ensenanza con ayuda de computadores; Ácidos -- Procesamiento de datos; Química
• Rights: closedAccess
• License: Derechos Reservados - Universidad de Ciencias Aplicadas y Ambientales