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The structural, relative stability, electronic, IR vibrational, and thermodynamic properties of asymmetric clusters (CH 3 FBN 3 )  n   ( n  = 1–6) are systematically investigated using density functional theory (DFT) method. Results show that clusters (CH 3 FBN 3 )  n   ( n  = 2–6) form a cyclic structure with a B atom and a N  α   atom binding together. Five main characteristic regions are observed and assigned for the calculated IR spectra. The size-dependent second-order energy difference shows that clusters (CH 3 FBN 3 ) 3  and (CH 3 FBN 3 ) 5  have relatively higher stability and enhanced chemical inertness compared with the neighboring clusters. These two clusters may serve as the cluster-assembled materials. The variations of thermodynamic properties with temperature  T  or cluster size  n  are analyzed, respectively. Based on enthalpies in the range of 200–800 K, the formations of the most stable clusters (CH 3 FBN 3 )  n   ( n  = 2–6) from monomer are thermodynamically favorable. These data are helpful to design and synthesize other asymmetric boron azides.

journal of chemistry

Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH3FBN3)n (n = 1– 6)