At B3LYP/6-3 1G** level, the effects of different positions and numbers of amino groups in amino nitro substituents of alkanes, ethylene and 1 3- butadiene on C-NO2 were studied. The results show that the influence of the position and number of amino groups on the C-NO2 bond of aminonitroalkanes can only depend on the induced effect and spatial effect of aminonitro groups. When the distance between them exceeds 2. In aminonitroethylene compounds, the amino group at 1 will weaken the C-NO2 bond; However, the amino group at the 2-position strengthens the C-NO2 bond. With the increase of the number of amino groups at the 2-position, the C-NO2 bond shortens, the electronegativity of the C atom on the C-NO2 increases (including the decrease of positive charge), the C=C bond elongates, and τ increases, that is, the electron-donating effect of the amino group and the * * * yoke effect of the whole molecule become more obvious. For amino nitro-1, 3- butadiene compounds, when the nitrooxygen in the molecule does not form hydrogen bond with amino hydrogen, the amino group obviously has a similar positioning effect to the C-NO2 bond. When the nitroxide in the molecule forms hydrogen bonds with amino hydrogen, the above effects are weakened, and the C-NO2 bond is weakened with the enhancement of hydrogen bonds under the same number of amino groups.

Keywords: physical chemistry; Molecular design of explosives: amino; C-NO2 bond; molecular structure

Classification number: TJ55O64 1. 13 certificate identification number: a.

Article number:1007-7812 (2005) 01-0054-04.

Fund Project: Supported by China Academy of Engineering Physics (No.:20022050 1, 421kloc-0/060102).

About the author: Zhang Chaoyang (197 1-), male, assistant researcher, mainly engaged in simulation, calculation and design of energetic materials.

Author: Zhang Chaoyang (Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, Sichuan, 62 1900)

Shu (Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, Sichuan, 62 1900)

Dong Haishan (Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, Sichuan, 62 1900)

Huang (Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, Sichuan, 62 1900)

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