Investigation of the correlations between nitro group charges and some properties of nitro organic compounds

Propellants, Explosives, Pyrotechnics

Volumn 33, Issue 2, 2008, Pages 139-145

  Zhang, Chaoyang ^a  

^a RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

Nitro compounds; Nitro group charge; Nitro group charge method

Indexed keywords

BOND LENGTH; CORRELATION METHODS; DISSOCIATION; ISOMERS; NITRATION; ORGANIC COMPOUNDS; QUANTUM CHEMISTRY; RATE CONSTANTS; REACTION RATES;

BOND DISSOCIATION ENERGIES; CONSISTENT; MOLECULAR STABILITIES; NITRO COMPOUNDS; NITRO GROUP CHARGE; NITRO GROUP CHARGE METHOD; NITRO GROUPS; TOTAL ENERGIES;

GROUP TECHNOLOGY;

EID: 54949136134     PISSN: 07213115     EISSN: 15214087     Source Type: Journal    
DOI: 10.1002/prep.200700205     Document Type: Article

References (13)

1. P. F. Pagoria, G. S. Lee, A. R. Mitchelll, A Review of Energetic Materials Synthesis, Thermochim. Acta 2002, 384, 187.
2. C. Zhang, Y. Shu, X. Wang, X. Zhao, B. Tan, R. Peng, A New Method to Evaluate the Stability of the Covalent Compound: By the Charges on the Common Atom or Group, J. Phys. Chem. A 2005, 109, 6592.
3. C. Zhang, Y. Shu, Y. Huang, X. Zhao, H. Dong, Investigation of Correlation Between Impact Sensitivities and Nitro Group Charges in Nitro Compounds, J. Phys. Chem. B 2005, 109, 8978.
4. C. Zhang, Investigations of Correlation Between Nitro Group Charges and C-nitro Bond Strength, and Amino Group Effects on C-nitro Bonds in Planar Conjugated Molecules, Chem. Phys. 2006, 324, 547.
5. R. S. Mulliken, Electronic Population Analysis on LCAOMO Molecular Wave Functions, J. Chem. Phys. 1955, 23, 1833.
6. a) B. Delley, An All-Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules, J. Chem. Phys. 1990, 92, 508;
7. 3 Approach, J. Chem. Phys. 2000, 113, 7756;
8. c) Material Studio 3.0, Accelrys, Inc., San Diego, CA 2003.
9. G. D. Zhou, L. Y. Duan, Essential of Structure Chemistry, Peking University Press, Beijing 1995, p. 82.
10. Y. R. Luo, Handbook of Chemical Bond Energy Data, Science Press, Beijing 2005, pp. 153-260.
11. C. U. Singh, P. A. Kollman, An Approach to Computing Electrostatic Charges for Molecules, J. Comp. Chem. 1984, 5, 129.
12. P. Peter, H. E. Alper, Computational Chemistry Reviews of Current Trends, Vol. 4, Part 6, World Scientific Publishing Co. Pte. Ltd., Singapore, 1999, p. 271.
13. S. Zeman, A Study of Chemical Micro-Mechanisms of Initiation of Organic Polynitro Compounds, in: P. Politzer, J. S. Murray (Eds.), Energetic Materials, Part 2, Elsevier B. V. Amsterdam 2003, p. 25.