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Assessment of density prediction methods based on molecular surface electrostatic potential

  • Ayushi Nirwan
  • Alka Devi
  • Vikas D. Ghule
Original Paper
  • 69 Downloads

Abstract

We compared the effectiveness of different molecular surface electrostatic potential (MESP)-based methods for calculating the density of CHNO explosives. Densities computed for 221 CHNO explosives of different chemical nature and functional groups and compared with the experimental values. The CHNO explosives in this work are divided into seven groups as group I nitrate-esters, group II nitramines, group III azides, group IV energetic materials containing benzene ring, group V energetic materials containing caged and strained rings, group VI energetic materials containing heterocyclic backbone, and group VII are the energetic materials containing fused ring. The computed densities using molecular volume method, Lee method, Kim method, Politzer method, and Rice method judged with experimental data indicates that Politzer and Rice method can be applied for the prediction of density. This study will be useful in selecting an MESP-based approach for the density estimation and directing research efforts towards the development of new CHNO explosives.

Graphical Abstract

The effectiveness of different molecular surface electrostatic potential (MESP)-based methods such as Lee method, Kim method, Politzer method, and Rice method for calculating the density of 221 CHNO explosives is assessed. The CHNO explosives are divided into seven groups as nitrate-esters, nitramines, azides, energetic materials containing- benzene ring, -caged and strained rings, -heterocyclic backbone, and -fused ring

Keywords

CHNO explosives Density MESP Electrostatic potential Nitrate-esters 

Notes

Acknowledgements

This work is supported by a grant from the DST-SERB, Government of India (Young Scientists, No. SB/FT/CS-110/2014). Alka Devi thanks CSIR for research fellowship (No. 09/1050(0005) 2015-EMR-1).

Compliance with ethical standards

Conflict of interest

The authors declare no conflict of interest.

Supplementary material

894_2018_3702_MOESM1_ESM.docx (865 kb)
ESM 1 (DOCX 864 kb)

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of ChemistryNational Institute of Technology KurukshetraKurukshetraIndia

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