Crystal Density Prediction, Charge Density Distribution and the Explosive Properties of the Highly Energetic Molecule 2-Methyl-5-nitramino-tetrazole: a DFT and AIM Study

• Autorzy: Srinivasan P. , Kumaradhas P.
• Języki publikacji: EN

Abstrakty

EN

The ab initio crystal density, bond topological and explosive properties of the energetic molecule 2-methyl-5-nitraminotetrazole (MNAT) have been calculated by the MOLPAK/PMIN software and the AIM theory. The density predicted from the crystal structure simulation almost matches the experimental density. The geometrical parameters of the molecule lifted from the crystal structure are in very close agreement with the reported X-ray molecular structure. The bond topological analysis predicts a signifcantly low bond electron density, as well as a less Laplacian of electron density, for the N–NO2 bond. The Laplacian for the bond to the attached methyl group, the C(2)–N(2) bond, is also found to be less negative; the less negative values of the Laplacian confrms that these are the weakest bonds in the molecule. The impact sensitivity (h50) of the molecule has been calculated, and is almost equal to the reported experimental value. The sensitivity of the molecule was also estimated from the electrostatic imbalance parameter and has the value ν = 0.242. The isosurface of the electrostatic potential of the molecule displays a high negative electrostatic potential region around the tetrazole ring and the nitramine N–N bond, which are the possible reactive locations in the molecule.

Słowa kluczowe

EN

crystal density; electron density; Laplacian of electron density; impact sensitivity; electrostatic potential

• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2013
• Tom: Vol. 10, no. 1
• Strony: 53--68
• Opis fizyczny: Bibliogr. 41 poz, rys., tab.

Twórcy

autor

Srinivasan P.

• Department of Physics, Periyar University, Salem 636 011, India

autor

Kumaradhas P.

• Department of Physics, Periyar University, Salem 636 011, India

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