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N3H3分子取代基效应的的量子化学研究

Keywords: 氮氢化合物,取代基效应,相对稳定性,异构体

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Abstract:

计算了羟基(—OH)和甲基(—CH3)对环丙氮烷和丙氮烯的取代基效应.环丙氮烷引入羟基后,1,2-二羟基环丙氮烷和1,2,3-三羟基环丙氮烷的N—N单键显著增长,而羟基的引入使丙氮烯分子的N—/—N双键的键长变短,N—N单键的键长变长.引入甲基后,环丙氮烷的键长增长,而丙氮烯的N—/—N双键的键长增长,N—N单键的键长变短.取代基引入后,N原子的孤对电子与N—O(N—C)键之间发生相互作用,整个分子的超共轭作用增强.随着取代基数目的增多,总能量和生成热降低,取代基数目与分子能量之间具有较好的相关性.

References

[1]  Mao S, Pu X M, Li L C, et al. Theoretical predictive study on N7H7 hydronitrogen compounds[J]. J Mol Struct Theochem,2008,858:12.
[2]  Reed A E, Weinhold F, Curtiss L A, et al. Natural bond orbital a nalysis of molecular interactions: theoretical studies of binary complexes of HF,H2O,NH3,N2,O2,F2,CO and CO2 with HF,H2O and NH3[J]. Chem Phys,1986,84:5687-5706.
[3]  Biegler K F, Schonbohm J, Derdan R, et al. AIM 2000[S]. Ver 2.0. Hamilton:McMaster University,2000.
[4]  Frisch M J, Truck G W, Schlegel H B,et al. Gaussian 98[S]. Rev A.02. Pittsburgh PA:Gaussian,1998.
[5]  Foltz M F, Holtz E V, Ornellas D O, et al. The solubilityo-fCL-20 in selected materials[J]. Prop Expl Pyro,1994,19:206-212.
[6]  Fried L E, Manaa M R, Pagoria P F, et al. Design and synthes is ofenergeticm at erials[J]. Mater Res,2001,31:291-295.
[7]  阳世清,徐松林,黄亨健,等. 高氮化合物及其含能材料[J]. 化学进展,2008,20(4):526-537.
[8]  舒远杰. 含能材料:辉煌的20世纪及其前途[C]//四川省中青年专家大会论文集. 绵阳:中国工程物理研究院出版社,2002:10.
[9]  Li Y C, Cai Q, Li S H, et al. 1,1’-Azobis-1,2,3-triazole: a high-nitrogen compound with stable N8 structure and photo-chromism[J]. J Am Chem Soc,2010,132(35):12172-12173.
[10]  Giguère P A, Liu I D. On the infraredspectrum of hydrazine[J]. J Chem Phys,1952,20:136-140.
[11]  David W B. Thermochemical properties of diaziridine 1,2-diazetidine and 1,3-diazetidine[J]. J Mol Struct,2005,730:95-103.
[12]  David W B. Hartree Fock Gaussian-2 and -3 and complete basis set predictions of some thermochemical properties of N4H6[J]. J Phys Chem,2001,105:465-470.
[13]  毛双,李来才. N4H4分子取代基效应的量子化学研究[J]. 原子与分子物理学报,2012,29(5):1386.
[14]  毛双,谭英雄,蒲雪梅,等. N5H5的结构性能的量子化学研究[J]. 四川大学学报:自然科学版,2009,46(4):1089.
[15]  Mao S, Pu X M, Li L C, et al. Theoretic study on the structure and property of N6H6[J]. Acta Chim,2006,64(14):1429.

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