Abstract:COMPUTATIONAL STUDY OF THE INTERACTION N⋯C ON MOLECULAR SYSTEMS (R) n N-CO 2 (n=1,2,3). The structures and molecular interactions of (R) n N-CO 2 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 … Show more
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