Molecular Structure and Quantum Chemical Investigation of Acyl Derivatives of DNAZ

Chem. J. Chinese Universities

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Molecular Structure and Quantum Chemical Investigation of Acyl Derivatives of DNAZ

MA Hai-Xia, YAN Biao, SONG Ji-Rong^*, LÜ Xing-Qiang, WANG Lian-Jiang

College of Chemical Engineering, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi’an 710069, China

Received:2008-02-15 Revised:1900-01-01 Online:2009-02-10 Published:2009-02-10
Contact: SONG Ji-Rong

Abstract

Abstract: 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 P2₁2₁2₁ with unit cell parameters a=0.6844(3) nm, b=0.6994(3) nm, c=1.6948(6) nm, V=0.8112 nm³ , Z=4. FDNAZ crystallizes in the monoclinic system, space group P2₁/c with unit cell parameters a=1.0322(4) nm, b=0.6054(2 ) nm, c=1.1268(4) nm, β=100.135(5)°, V=0.6932 nm³, 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.

Key words: 3,3-Dinitroazetidine(DNAZ), Acyl derivatives, Molecular structure, Density functional theory

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MA Hai-Xia, YAN Biao, SONG Ji-Rong^*, LÜ Xing-Qiang, WANG Lian-Jiang. Molecular Structure and Quantum Chemical Investigation of Acyl Derivatives of DNAZ[J]. Chem. J. Chinese Universities, doi: .

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Molecular Structure and Quantum Chemical Investigation of Acyl Derivatives of DNAZ

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