Exploring the Interactions Between Nitrogen Donors and MX3R Lewis Acids

Abstract

This work is focused on designing medium-sensitive structures, of the form R-MX3-N, with the potential for the M-N bond to contract when in different solvents, as in previous studies of nitrile-BF3 complexes. If R-MX3-N complexes show the ability to undergo M-N bond contraction, structure of this form could lead to device/nanotechnology applications. The goal of this project was to design a structure using CF3, where the R-axial structure was the most stable. CF3-GeCL3-NH3 did not fulfill this, having the R-equatorial structure as the most stable A larger halogen was used in CF3-GeBr3-NH3 to keep the halogens in the equatorial position. We were able to conclude that the R-axial structure was the most stable structure and two energy minima at different bond lengths was observed. Future designing of compounds should attempt to maximize the two distinct minima to find a compound that is more likely to vary its bond distance.