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《Acta Armamentarii》 1993-02
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A STUDY ON THE GEOMETRY AND ELECTRONIC STRUCTURE OF DDNP

Tang Zehua Xiao Heming Li Yongfu Wang Daxi (Nanjing University of Science & Technology)  
The equilibrium geometries and electronic structures of DDNP in its two structural forms and its related compounds have been optimized and calculated using the MNDO-SCF-MO method in quantum chemistry. The calculation results show that, with the cyclic azoxy configuration of DDNP, the atoms in the benzene ring and pentacyclic ring are essentially co-planar, and the dihedral angles between the benzene ring plane and the 2- and 4-nitro group planes are 75.2° and 78. 6°, respectively. The total molecular energies obtained for the "cyclic form" and the "quinoid form" are —3224.5723eV and —3224.3726eV respectively. Thus the former is presumably more stable than the latter. From the associative analysis and comparison of the geometric parameters and from the net charges on the atoms, as well as the observed ~(13)C NMR spectra of DDNP and its related compounds, it can be concluded that the "cyclic azoxy form" is a rather suitable description for the molecular structure of DDNP. There is the larger dihedral angle between benzene ring and nitro group, which is the common experimental phenomenon and has been clarified with the electronic theory in this paper.
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