Abstract
The bond topological analysis of Cyclotrimethylene-trinitramine (RDX) energetic molecule has been carried out for the wave function obtained from the ab initio and DFT methods of quantum chemical calculations. The geometrical parameters of all bonds are compared with that of experimental reports. The inclusion of diffuse function in HF basis set levels makes the significant shift of bond critical point towards carbon atoms of C–N bonds. The heteroatomic bond density character is well understood from unequal C-cp and cp-N distances in all C–N bonds. For all the level of calculations, the maximum bond density was found for all N=O bonds, attributes the maximum potential energy V(r). The N–N bond properties are strongly depends upon the equilibrium bond length which clears from charge concentration in shorter N1–N4 bond and charge depletion found in longer N2–N5 and N3–N6 bonding regions. The bond topological analysis of all bonds in RDX molecule resulted that the N–N bond is the weakest among all the other bonds. The weakness of N2–N5 and N3–N6 bonds than N1–N4 bond of RDX has also been analyzed from energy density calculation from various level of theories as an alternate for Laplacian of electron density. From the analysis of CHELPG charges at the MP2 level, the N–N bonds of RDX appears to have a significant ionic nature which attributes strong hyperconjugation effect. The hyperconjugation effect of RDX, due to polarization of N–N bonds, is the additional proof of weak N–N bonds in RDX explosive. The isosurface electrostatic potential shows the electro positive and negative region in the molecule. A large negative potential found at the vicinity of oxygen atoms.
Highlights
To serve fuels or explosives, there has been an by Coffey [3] and Kunz and Beck [4]
Several reports [2] includes the characterization of molecules has been carried out using semi-empirical continnum models and further a density functional theory (DFT) model used for these analysis
In the attempt to have a > 0 and |λ1|/λ3
Summary
To serve fuels or explosives, there has been an by Coffey [3] and Kunz and Beck [4]. The Coffey model is fair extensive search for new high energy density materials less specific in providing the precise physical effects of such (HEDM) for the last couple of decades [1]. The less negative value of Laplacian, indicates the N–N electron density distribution at CP It can be calculated from bond charges are largely depleted on comparing all other bonds in the molecule. The HF method predicts a high negative potential energy density in N1–N4 bond its corresponding Laplacian values the adjacent C–N bonds in the ring are almost equal. The HF high and these values are found decline in MP2 and DFT method predicts the potential energy density V(r) for the [Fig 5] This large charge concentration in the bonding region bonds C1–N2 and C3–N3 are almost equal and the average is attributes the maximum potential energy density V(r) [~-3.9.
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