Density functional study on highly energetic organic azides with empirical formula Cn(N3)m
Tnu Mahajan,
Gaurav Bhargava,
Hitesh Sharma
Abstract:The structural, electronic, and thermodynamical properties of Cn(N3)m (n = 1–7) (m = 4, 6) organic azides have been investigated using Density Functional Calculations. The ground state structures of organic azides were compared with CnHm (n = 1–7) (m = 4, 6) cumulenes which shows their higher relative stability. The stability and reactivity of organic azides were analyzed by calculating the HOMO‐LUMO gap, binding energies, and harmonic frequencies of the azides. The binding energy and formation energy of Cn(N3… Show more
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