6. Wang GX, Gong XD, Yan L, Du HC, Xu XJ, Xiao HM (2010) Theoretical studies on the
structures, density, detonation properties, pyrolysis mechanisms and impact sensitivity of
nitro derivatives of toluenes. J Hazard Mater 177:703–710
7. Wang GX, Gong XD, Du HC, Liu Y, Xiao HM (2011) Theoretical prediction of properties of
aliphatic polynitrates. J Phys Chem A 115:795–804
8. Liu Y, Gong XD, Wang LJ, Wang GX, Xiao HM (2011) Substituent effects on the properties
related to detonation performance and sensitivity for 2,2’,4,4’,6,6’-Hexanitroazobenzene
derivatives. J Phys Chem A 115:1754–1762
9. Jensen F (2007) Introduction to computational chemistry, 2nd edn. Wiley, Chichester, West
Sussex, England
10. Boys SF, Bernardi F (1970) The calculation of small molecular interactions by the differences
of separate total energies. Some procedures with reduced errors. Mol Phys 19:553–566
11. Simon S, Duran M, Dannenberg JJ (1996) How does basis set superposition error change the
potential surfaces for hydrogen bonded dimers? J. Chem. Phys. 105:11024–11031
12. Petrucci RH, Herring FG, Madura JD, Bissonette C (2011) General chemistry, 10th edn.
Pearson Publishing, Toronto, Ontario, Canada
13. Mulliken RS (1962) Criteria for the construction of good self-consistent-field molecular
orbital wave functions, and the significance of LCAO-MO population analysis. J. Chem.
Phys. 36:3428–3439
14. Bader RFW, Tang TH, Tal Y, Biegler-Koenig FW (1982) Properties of atoms and bonds in
hydrocarbon molecules. J Am Chem Soc 104:946–952
15. Bader RFW (1994) Atoms in molecules: a quantum theory. Clarendon Press, Oxford, UK
16. Xiao HM, Xu XJ, Qiu L (2008) Theoretical design of high energy density materials. Science
Press, Beijing, China
17. Wang GX, Gong XD, Liu Y, Du HC, Xu XJ, Xiao HM (2011) Looking for high energy
density compounds applicable for propellant among the derivatives of DPO with −N 3 ,
−ONO 2 , and −NNO 2 groups. J Comput Chem 32:943–952
18. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy
formula into a functional of the electron density. Phys. Rev. B 37:785–789
19. Becke AD (1992) Density-functional thermochemistry, II. The effect of the Perdew-Wang
generalized-gradient correlation correction. J. Chem. Phys. 97:9173–9177
20. Hariharan PC, Pople JA (1973) Influence of polarization functions on MO hydrogenation
energies. Theor. Chim. Acta 28:213–222
21. Wiberg KB (1968) Application of the Pople-Santry-Segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane. Tetrahedron 24:1083–1096
22. Mayer I (1983) Change bond order and valence in the ab initio SCF theory. Chem Phys Lett
97:270–274
23. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Barone V,
Mennucci B, Cossi M, Scalmani G, Petersson GA, et al (2009) Gaussian 09, revision A. 02,
Gaussian, Inc., Wallingford, CT
24. Bader RFW Atoms in molecules, McMaster University, Hamilton, Ontario, Canada. (http://
www.chemistry.mcmaster.ca/bader/aim/ Accessed 3 Jan 2016)
25. Engel T, Reid P, Hehre W (2013) Physical chemistry, 3rd edn. Boston, USA, Pearson
26. Kendall RA, Dunning TH, Harrison RJ (1992) Electron affinities of the first-row atoms
revisited. Systematic basis sets and wave functions. J. Chem. Phys. 96:6796–6806
54
G.-X. Wang et al.
structures, density, detonation properties, pyrolysis mechanisms and impact sensitivity of
nitro derivatives of toluenes. J Hazard Mater 177:703–710
7. Wang GX, Gong XD, Du HC, Liu Y, Xiao HM (2011) Theoretical prediction of properties of
aliphatic polynitrates. J Phys Chem A 115:795–804
8. Liu Y, Gong XD, Wang LJ, Wang GX, Xiao HM (2011) Substituent effects on the properties
related to detonation performance and sensitivity for 2,2’,4,4’,6,6’-Hexanitroazobenzene
derivatives. J Phys Chem A 115:1754–1762
9. Jensen F (2007) Introduction to computational chemistry, 2nd edn. Wiley, Chichester, West
Sussex, England
10. Boys SF, Bernardi F (1970) The calculation of small molecular interactions by the differences
of separate total energies. Some procedures with reduced errors. Mol Phys 19:553–566
11. Simon S, Duran M, Dannenberg JJ (1996) How does basis set superposition error change the
potential surfaces for hydrogen bonded dimers? J. Chem. Phys. 105:11024–11031
12. Petrucci RH, Herring FG, Madura JD, Bissonette C (2011) General chemistry, 10th edn.
Pearson Publishing, Toronto, Ontario, Canada
13. Mulliken RS (1962) Criteria for the construction of good self-consistent-field molecular
orbital wave functions, and the significance of LCAO-MO population analysis. J. Chem.
Phys. 36:3428–3439
14. Bader RFW, Tang TH, Tal Y, Biegler-Koenig FW (1982) Properties of atoms and bonds in
hydrocarbon molecules. J Am Chem Soc 104:946–952
15. Bader RFW (1994) Atoms in molecules: a quantum theory. Clarendon Press, Oxford, UK
16. Xiao HM, Xu XJ, Qiu L (2008) Theoretical design of high energy density materials. Science
Press, Beijing, China
17. Wang GX, Gong XD, Liu Y, Du HC, Xu XJ, Xiao HM (2011) Looking for high energy
density compounds applicable for propellant among the derivatives of DPO with −N 3 ,
−ONO 2 , and −NNO 2 groups. J Comput Chem 32:943–952
18. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy
formula into a functional of the electron density. Phys. Rev. B 37:785–789
19. Becke AD (1992) Density-functional thermochemistry, II. The effect of the Perdew-Wang
generalized-gradient correlation correction. J. Chem. Phys. 97:9173–9177
20. Hariharan PC, Pople JA (1973) Influence of polarization functions on MO hydrogenation
energies. Theor. Chim. Acta 28:213–222
21. Wiberg KB (1968) Application of the Pople-Santry-Segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane. Tetrahedron 24:1083–1096
22. Mayer I (1983) Change bond order and valence in the ab initio SCF theory. Chem Phys Lett
97:270–274
23. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Barone V,
Mennucci B, Cossi M, Scalmani G, Petersson GA, et al (2009) Gaussian 09, revision A. 02,
Gaussian, Inc., Wallingford, CT
24. Bader RFW Atoms in molecules, McMaster University, Hamilton, Ontario, Canada. (http://
www.chemistry.mcmaster.ca/bader/aim/ Accessed 3 Jan 2016)
25. Engel T, Reid P, Hehre W (2013) Physical chemistry, 3rd edn. Boston, USA, Pearson
26. Kendall RA, Dunning TH, Harrison RJ (1992) Electron affinities of the first-row atoms
revisited. Systematic basis sets and wave functions. J. Chem. Phys. 96:6796–6806
54
G.-X. Wang et al.