Feng-Li Bei, Xu Yang, Lu-de Lu
Feb 18, 2004
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Influential Citations
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Journal
Journal of Molecular Structure
Abstract
Abstract The title compound, 6-nitro-[1,10]phenanthroline-1-ium nitrate, has been synthesized and characterized by elemental analysis, electron absorption spectroscopy, IR, 1H and 13C NMR spectroscopy. The X-ray crystal structure study showed that the compound crystallizes in the monoclinic system, space group Cc, with Mr=288.22 (C12H8N4O5), a=13.861(3), b=10.142(2), c=8.7320(17) A, β=103.70(3)°, V=1192.6(4) A3, Z=4, Dc=1.605 g/cm3, F(000)=592, μ(Mo Kα)=0.129 mm−1, R=0.0439, wR=0.1125, GOF=1.110. In the crystal lattice, the molecules create a network structure through hydrogen bonds. Ab initio calculations of the structures, charges distribution, natural bond orbitals, topological analysis and thermodynamic functions of 5-nitro-[1,10]phenanthroline and its protonated cation were performed at HF/6-311G** and B3LYP/6-311G** levels of theory. The calculation results are in a good agreement with the X-ray data and show that the protonated structure is stable. The calculation of second order optical nonlinearity was carried out and a higher molecular hyperpolarizability of 24.66×10−30 esu was predicted.