Abstract
AbstractDensity functional theory‐type calculations have been used to investigate possible decomposition pathways of the gallium azide Ga(N3)2Et, which served as a model for the working single‐molecule precursor Ga(N3)2[(CH2)3NMe2] (BAZIGA). Both kinetics and thermodynamics of radical and non‐radical reactions have been considered, focusing especially on the entropic effects at elevated temperatures. The β‐hydrogen elimination was found to be kinetically favored over the elimination of molecular nitrogen from the azide ligands. However, due to the strong entropic contributions that are able to compensate for bond energies, homolytic bond cleavage was calculated to be more facile than any non‐radical rearrangement reaction. A two‐step radical decomposition mechanism leading to the monoazide GaN3 (consistent with the available experimental results) is proposed.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
