ESTUDIO COMPUTACIONAL DE LA INTERACCIÓN N∙∙∙C EN SISTEMAS MOLECULARES (R)NN-CO2 (N=1,2,3)

• Autor(a) principal: Guerra,Cristian J.
• Data de Publicação: 2017
• Outros Autores: Ensuncho,Adolfo E., Robles,Juana R.
• Tipo de documento: Artigo
• Idioma: spa
• Título da fonte: Química Nova (Online)
• Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017000900976
• topic: molecular interactions; QTAIM; exergonic; amino group; CO2

The structures and molecular interactions of (R)nN-CO2 complexes of amines and CO2 in the gas phase were computationally studied by using ab-initio methods and quantum theory of atoms in molecules (QTAIM). The analysis of the electrostatic potential showed that the interaction N∙∙∙C present in this type of aggregates is favored by the potential difference between the N and C atoms. On the other hand, it was observed the interaction energy is being more exergonic in molecular aggregates having highly substituted amino groups and cyclic structure; in addition, the geometric deformation of CO2 and other additional molecular interactions facilitate the process of complexation of this gas. The QTAIM analysis showed that the interaction N∙∙∙C has an electrostatic character and its strength increases with the substitution of the amino group.