Preparation,crystal structure and quantum chemical investigation of [Li(NTO) (H2O)] |
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| Authors: | Song Jirong Chen Zhaoxu Xiao Heming Hu Rongzu Li Fuping |
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| Institution: | (1) Department of Chemical Engineering, Northwest University, 710069 Xi’an, China;(2) Department of Chemistry, Nanjing University of Science and Technology, 210094 Nanjing, China;(3) Xi’an Modern Chemistry Research Institute, 710065 Xi’an, China |
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| Abstract: | Li(NTO)(H2O)2] was prepared by mixing the aqueous solution of 3-nitro-1,2,4-triazol-5-one (NTO) and lithium hydroxide. The crystal structure
of Li(NTO)(H2O)2] was determined by single crystal diffraction analysis. The crystal is monoclinic, space group P21/n with crystal parameters of a = 0.742 0(2) nm, b = 0.344 9(1) nm,c = 2.490 6(3) nm, β= 94.89(1)°, Z = 4,D
c
, = 1.799 g cm−3,V = 0.635 nm3, μ = 1.591 cm−1, F(000) = 392. The finalR is 0.051. The MNDO MO calculation shows that the coordinate bonds of title compound possess certain extent of covalent character.
O2 atom of NTO anion is bonded to Li atom; the nitro group will be lost first when NTO is decomposed. |
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| Keywords: | NTO lithium coordination crystal structure MNDO MO method |
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