10.6084/m9.figshare.5634895 Cristian J. Guerra Cristian J. Guerra Adolfo E. Ensuncho Adolfo E. Ensuncho Juana R. Robles Juana R. Robles COMPUTATIONAL STUDY OF THE INTERACTION N∙∙∙C ON MOLECULAR SYSTEMS (R)nN-CO2 (n=1,2,3) SciELO journals 2017 molecular interactions QTAIM exergonic amino group CO2 2017-11-29 11:27:15 Dataset https://scielo.figshare.com/articles/dataset/COMPUTATIONAL_STUDY_OF_THE_INTERACTION_N__C_ON_MOLECULAR_SYSTEMS_R_nN-CO2_n_1_2_3_/5634895 <p></p><p>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.</p><p></p>