Crystal Structure of ANBDF and Its Theoretical Computation

摘要

7-amino-6-nitrobenzodifuroxan (ANBDF) was purified by improved process of recrystallization in mixture of solvents. The single crystal of ANBDF was prepared and its structure was measured by X-ray diffraction. The results show that ANBDF contains amino-group, nitro-group and benzofuroxan ring which are on the benzene ring and are on the same plane. This particular structure characterizes its high density, high energy and low sensitivity. The single crystal of ANBDF belongs to prthorhombic system and space group P2_12_1, with the crystal parameters of a=1.3216(3) nm, b=0.6961(13) nm, c=0.95745(3) nm, and D_c=1.931 g·cm~(-3). The structure model of ANBDF can be constructed by the Chem3D programs, and the configuration of ANBDF is optimized by HF/STO-21G level of Gaussian 98 Programs. The calculations for ANBDF were carried out obtaining the data of all bond length and bond angle of ANBDF molecule. The calculation results show that the two hydrogen atoms of amino are on the same plane of the whole ANBDF molecule instead of tetrahedron. ANBDF is a plane molecule and there is intramolecular hydrogen bond in the ANBDF molecule. This is in accordance with the ANBDF crystal data from X-ray diffraction.