Molecular Structure and Quantum Chemical Investigation of Acyl Derivatives of DNAZ

作者：Ma Hai Xia; Yan Biao; Song Ji Rong^*; Lue Xing Qiang; Wang Lian Jiang

来源：Chemical Journal of Chinese Universities, 2009, 30(2): 377-381.

• 3,3-Dinitroazetidine(DNAZ)
• Acyl derivatives
• Molecular structure
• Density functional theory

N-acetyl-3,3-dinitroazetidine (ADNAZ) and N-formyl-3,3-dinitroazetidine(FDNAZ), acyl derivatives of 3 3-dinitroazetidine(DNAZ) were prepared. Single crystals suitable for X-ray measurement were obtained. ADNAZ crystallizes in the orthorhombic system, space group P2(1)2(1)2(1) with unit cell parameters a 0.6844(3) nm, b=0.6994(3) nm, c=1.6948(6) nm, V=0.8112 nm(3), Z=4. FDNAZ crystallizes in the monoclinic system, space group P2(1)/c with unit cell parameters a = 1.0322 (4) nm, b=0.6054 (2) nm, c = 1.1268(4) nm, beta = 100.135(5)degrees, V =0.6932 nm(3), Z=4. The density functional theory(DFT) method of the Amsterdam density functional (ADF) was used to calculate the geometry and frequency of the two derivatives. The geometry, Hishfeld charges of atoms, Mayer bond orders, frontier orbital energy and the main atomic orbital percentage were calculated. The analytical results indicate that the oxygen atom of acyl group is an active atom for ADNAZ and FDNAZ.

• 出版日期2009-2-10
• 单位西北大学