[1]刘卉,张英杰,张路遥,等.RDX和HMX的二氟氨基衍生物结构与性能的密度泛函理论研究[J].火炸药学报,2019,42(4):363-367.[doi:10.14077/j.issn.1007-7812.2019.04.008]
 LIU Hui,ZHANG Ying-jie,ZHANG Lu-yao,et al.DFT Study on the Structures and Properties of Difluoramino Derivatives of RDX and HMX[J].,2019,42(4):363-367.[doi:10.14077/j.issn.1007-7812.2019.04.008]
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RDX和HMX的二氟氨基衍生物结构与性能的密度泛函理论研究

参考文献/References:

[1] Liu H, Wang F, Gong X D, et al. Theoretical studies on the structures, densities, detonation properties and thermal stability of 2,4,6-trinitropyridine N-oxide (TNPyO) and its derivatives[J]. Mol Simulat, 2013, 39:123-128.
[2] Chapman R D, Welker M F, Kreutzberger C B. Difluoramination of heterocyclic ketones:control of microbasicity[J]. J Org Chem, 1998, 63:1566-1570.
[3] Chapman R D, Groshens T J. Method for making 3,3,7,7-tetrakis(difluoramino)octahydro-1,5-dinitro-1,5-diazocine (HNFX):US, US7632943[P]. 2009.
[4] Kuo K K, Young G. Characterization of combustion behavior of newly formulated NF2-based solid propellants[J]. Proceedings of the Combustion Institute, 2002, 29:2947-2954.
[5] Kamlet M J, Jacobs S J. Chemistry of detonations. I. Simple method for calculating detonation properties of C-H-N-O explosives[J]. J Chem Phys, 1968, 48:23-35.
[6] Politzer P, Martinez J, Murray J S, et al. An electrostatic interaction correction for improved crystal density predictions[J]. Mol Phys, 2009, 107:2095-2101.
[7] 贡雪东. Potden v.2.0[CP/DK]. 南京:南京理工大学, 2007.
[8] Lide D R. CRC handbook of chemistry and physics[M]. Boca Raton, Florida:CRC Press, 2003-2004.
[9] Curtiss L A, Raghavachari K, Redfern P C, et al. Assessment of complete basis set methods for calculation of enthalpies of formation[J]. Journal of Chemical Physics, 1998, 108(2):692-697.
[10] Atkins P W. Physical chemistry. 2nd ed[M]. Oxford:Oxford University Press, 1982.
[11] Rice B M, Pai S V, Hare J. Predicting heats of formation of energetic materials using quantum mechanical calculations[J]. Combust Flame, 1999, 118:445-458.
[12] Politzer P, Martinez J, Lane P, et al. Computational prediction of standard gas, liquid, and solid-phase heats of formation and heats of vaporization and sublimation[J]. Int J Quantum Chem, 2005, 105:341-347.
[13] Keshavarz M H. Theoretical prediction of condensed phase heat of formation of nitramines, nitrate esters, nitroaliphatics and related energetic compounds[J]. J Hazard Mater, 2006, 136:145-150.
[14] 冯增国. 重新唤起人们兴趣的二氟氨基及其化合物[J]. 化学进展, 2000, 12:171-178.FENG Zeng-guo. Renewed interests in difluoramino and its compounds[J]. Progress In Chemistry, 2000, 12:171-178.
[15] Byrd E F C, Rice B M. Improved prediction of heats of formation of energetic materials using quantum mechanical calculations[J]. J Phys Chem A, 2006, 110:1005-1013.
[16] Jaidann M, Roy S, Abou-Rachid H, et al. A DFT theoretical study of heats of formation and detonation properties of nitrogen-rich explosives[J]. J Hazard Mater, 2010, 176:165-173.
[17] Politzer P, Martinez J, Murray J S, et al. An electrostatic interaction correction for improved crystal density predictions[J]. Mol Phys, 2009, 107:2095-2101.
[18] Curtiss L A, Raghavachari K, Redfern P C, et al. Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation[J]. J Chem Phys, 1997, 106:1063-1079.
[19] 肖鹤鸣, 许晓娟, 邱玲. 高能量密度化合物的理论设计[M]. 北京:科学出版社, 2008.
[20] Rice B M, Hare J J. A quantum mechanical investigation of the relation between impact sensitivity and the charge distribution in energetic molecules[J]. J Phys Chem A, 2002, 106:1770-1783.
[21] Wei T, Zhu W H, Zhang X W, et al. Molecular design of 1,2,4,5-tetrazine-based high-energy density materials[J]. J Phys Chem A, 2009, 113:9404-9412.

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备注/Memo

收稿日期:2018-09-14;改回日期:2019-04-10。
基金项目:国家自然科学基金(No.21473130);国家博士后基金项目(No.2015M570449)
作者简介:刘卉(1973-),女,博士,副教授,从事含能材料理论设计与结构性能研究。E-mail:liuhui@njust.edu.cn
通讯作者:张路遥(1966-),男,博士,研究员,从事含能材料设计与工艺研究。E-mail:mhxccj@163.com

更新日期/Last Update: 1900-01-01


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