A theoretical charge density study on nitrogen-rich 4,4′,5,5′-tetranitro-2,2′-bi-1H-imidazole (TNBI) energetic molecule

Abstract

The bond topological and electrostatic properties of nitrogen-rich 4,4 0 ,5,5 0 -tetranitro-2,2 0 -bi-1H-imidazole (TNBI) energetic molecule have been calculated from the DFT method with the basis set 6-311G** and the AIM theory. The optimized geometry of this molecule is almost matched with the experimental geometric parameters. The electron density at the bond critical point and the Laplacian of electron density of C-NO 2 bonds are not equal, one of them is much weaker than the other. Similar trend exists in the C-N bonds of the imidazole ring of the molecule. The ratio of the bond dissociation energy (BDE) of the weakest bond to the molecular total energy exhibits nearly a linear correlation with the impact sensitivity; its h 50 % value is *32.01 cm. The electrostatic potential around both the nitro groups are found unequal; the NO 2 group of weakest C-NO 2 bond exhibits an extended electronegative region.

Structure, charge density, and Hirshfeld surface analysis of proton transfer complex 2‐amino‐4‐methylpyridinium 2‐(3‐methylphenyl)‐acetate

“…The above analysis also confirms that the CP in the heteronuclear C–O, C–N, C–H, and N–H bonds is always located closer to the less electronegative atom. [ 36 ] This is evident from the d 1 and d 2 values of (3,−1) critical points and it is shown in Table 3. The polarization effect in C–H and N–H bonds is predominantly higher compared with the non‐hydrogen bonds.…”

Energetic Materials Derived from 4,4’,5,5’‐tetranitro‐1H,1’H‐2,2’‐biimidazole

“…A relationship between heat of formation and the number or position of nitro groups was confirmed by Li et al [32]. Srinivasan et al [33] also analyzed the molecular geometry, bond topological, electrostatic properties, and thermochemical properties of TNBI molecule using the density functional theory.…”

Synthesis and investigation of anti-COVID19 ability of ferrocene Schiff base derivatives by quantum chemical and molecular docking

“…In this present work, the electron density , the second derivative electron density of Laplacian electron density , potential energy density , local energy density , kinetic energy density the ratio of –(G/V) and ellipticity ) [ 44 , 45 ] of the title compounds (L1-L4) for selected BCPs are listed in Table 4 . The AIM molecular maps of the L1-L4 are shown in Fig.…”