Theoretical Study on Thermal Hazardous Properties of C₁₈H₁₀O₁₁ and C₁₈H₁₈O₇ Organic Peroxides

Abstract:

The thermal decomposition of organic peroxides are widely used as coagulant for organic compounds, however, its thermal hazardous characteristics have already caused serious accidents in chemical industries, which limited its application in much more strict conditions. Organic peroxides of C18H10O11 and C18H18O7 are two new candidates fitted for industrial explosive. However, as we best known there is little reports available on the geometry structure in the past decades. In this work, by means of quantum chemistry calculation, the relation of safety with molecular structure of C18H10O11 and C18H18O7 are discussed. The molecules with more activity O and the activity part more dispersedly exhibit higher stable, and the configuration has good safety. All the energy of molecule b is higher than that of molecule a. The stability of different configurations are 6a>7a>8a>9a>5a>1a>4a>3a=2a and 1b>7b>5b>6b>4b>2b>3b>8b, respectively, suggesting the structures of 6a,3a,2a,1b,8b exhibit high safety.

• Periodical: Advanced Materials Research (Volume 787)
• Pages: 301-305
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.787.301
• Online since: September 2013
• Authors: Yun Bo He, Wei Wang, Shi Xiong Wang, Xiang Jun Yang, Hong Guo
• Keywords: Density Functional Theory (DFT), Molecular Structure, Organic Peroxides, Safety

References

[1] Ricardo T, Raúl C, Pedro J. Synthesis and absolute configuration of the four possible stereoisomers of prandiol. Tetrahedron Asymmetry, 13(2002), p.1147.

DOI: 10.1016/s0957-4166(02)00267-7

[2] Liaw H J and Chun C J. The multiple runaway are reaction behavior prediction of MEKPO reactions. Journal of Loss Prevention in the Process Industries, 14(2001), p.371.

DOI: 10.1016/s0950-4230(01)00016-x

[3] Li X R, Koseki H and Iwata Y. Decomposition of methyl ethyl ketone peroxide and mixtures with sulfuric acid. Journal of Loss Prevention in the Process Industries, 17(2004), p.23.

DOI: 10.1016/j.jlp.2003.08.003

[4] Hoffmann R and Anja K. Synthesis of highly functionalized propargylic alcohols: Direct addition of epoxy acetylides to aldehydes and ketones. Helvetica Chimica Acta, 85(2002), p.3176.

DOI: 10.1002/1522-2675(200210)85:10<3176::aid-hlca3176>3.0.co;2-7

[5] Haba M. The change and analysis of the fire accidents caused by organic peroxides. Journal of Japan Society for Safety Engineering, 14(2002), 190.

[6] Wu C J and Fried L E. Ring closure mediated by intramolecular hydrogen transfer in the decomposition of a push pull nitroaromatic : BTF. Phys Chem, 104(2000), p.6447.

DOI: 10.1021/jp001019r

[7] Fukuyama I. Case studies on accidents of organic peroxides. Explosion, 2(1981), 119.

[8] Pekalski A A, Zevenbergen J F, Braithwaite M and Lemkowitz S M. Explosive decomposition of ethylene oxide at elevated condition: effect of ignition energy, nitrogen dilution, and turbulence. Journal of Hazardous Materials, 118(2005), p.19.

DOI: 10.1016/j.jhazmat.2004.09.029

[9] Johnson B G, Gill P m W and Pople J A. The performance of a family of density function methods. Chem Phys, 98(1993), p.5612.

[10] Jimmie C O, James L S and Heng C. Thermal decomposition of high-nitrogen energetic compounds—dihydrazido-S-tetrazine salts. Thermochimica Acta, 384(2002), p.91.

DOI: 10.1016/s0040-6031(01)00780-8