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【期刊论文】Preparation, crystal structure and quantum chemical investigation of [Li(NTO)(H2O)2]
宋纪蓉, SONG Jirong, CHEN Zhaoxu, XlAO Heming, HU Rongzu, and LI Fuping
Chinese Science Bulletin Vol. 44 No.3 February 1999,-0001,():
-1年11月30日
[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 α=0.742 0(2)nm, b=0.344 9(1)nm, c=2.490 6(3)nm, β=94.89(1)α, Z=4, Dc=1.799g. cm 3, V=0.635nm3, μ=l.591cm-1, F(000)=392. The finaIR is 0.051. TheMNDOMOcalculation shows that the coordinate bonds of title compound possess certain extent of covalent character. 02 atom of NTO anion is bonded to Li atom; the nitro group will be lost first when NTO is decomposed.
NTO,, lithium coordination,, crystal structure,, MNDO MO method.,
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宋纪蓉, S. Jirong, C. Zhaoxu, Hu Rongzu*, X. Heming, and L. Fuping
Journal of Thermal Analysis and Calorimetry, Vol. 58 (1999) 257-267,-0001,():
-1年11月30日
The single crystal of lead salt of 3-nitro- 1, 2, 4-triazol-5-one (NTO), [Pb(NTO)2.H20] was prepared and its structure was determined by a four-circle X-ray diffractometer. The crystal is monoclinic, its space group is P21/n with crystal parameters of a=0.7262(1) rim, b=1.2129(2)nm, c=1.2268(3)nm, [3=90.38(2)o, V=1.0806(2)nm3, Z=4, Dc=2.97gcm-3, p.=157.83cm-1, F(000)=888. The final R is 0.027. By using SCF-PM3-MO method we obtained optimized geometry for [Pb(NTO)2.H20] and particularly positions for hydrogen atoms. Through the analyses of MO levels and bond orders it is found that Pb atom bond to ligands mainly with its 6p, and 6py AOs. The thermal decomposition experiments are elucidated when [Pb(NTO)z.H20] is heated, ligand water is dissociated first and NO2 group has priority of leaving. Based on the thermal analysis, the thermal decomposition mechanism of [Pb(NTO)2.H20] has been derived. The lattice enthalpy and its lattice energy were also estimated.
crystal structure,, lattice energy,, lattice enthalpy,, lead salt of NTO,, preparation,, quantum chemical calculation,, thermal decomposition mechanism
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宋纪蓉, Song Jirong a, *, Hu Rongzu b, Kang Bing b, Li Fuping b
Thermochimica Acta 335(1999)19-25,-0001,():
-1年11月30日
H[Pr(NTO)4(H2O)4]-2H2O was prepared by mixing the aqueous solution of lithium 3-nitro-1,2,4-triazol-5-onate and the dilute nitric acid solution of Pr6O11. The single crystal structure has been determined by a four-circle X-ray diffractometer. The crystal is triclinic, space group P1 with crystal parameters of a=1.0463(10)nm, b=1.0484(10)nm, c=1.1474(10)nm,α=99.10(10)0, β=96. 96(10)0, r=97.65(10)0, V=1.2186(2)nm3, Z-2, Dc-2.088g-cmÿ3, u=21.17 cmÿ1, F(0 0 0)540. The final R is 0.0206. Based on the thermal analysis, the thermal decomposition mechanism of H[Pr(NTO)4(H2O)4]-2H2O has been derived. From measurements of the enthalpy of solution in water of H[Pr(NTO)4(H2O)4]-2H2O at 298.15 K, the standard enthalpy of formation, lattice energy and lattice enthalpy have been determined as ÿ(2884.1 8.9), ÿ5443.25 and ÿ5473.25 kJ molÿ1, respectively.
Crystal structure, Praseodymium coordination, Enthalpy of solution, Lattice energy, Lattice enthalpy, NTO salt, Preparation, Standard enthalpy of formation, Thermal decomposition mechanism
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宋纪蓉, Jirong Song a, ∗, Haixia Ma a, Jie Huang a, Rongzu Hu b
Thermochimica Acta 416(2004)43-46,-0001,():
-1年11月30日
The single crystal of cobalt compound of 3-nitro-1,2,4-triazol-5-one (NTO) ([Co(H2O)6](NTO)2•2H2O) was prepared and the crystal structure has been determined by a four-circle X-ray diffractometer. The compound is monoclinic with space group Cc and unit cell parameters of a=2.3163 (2)nm, b=0.6451 (1) nm, c=1.4123 (1)nm, β=123.96 (1)◦, V=1.7504 (3)nm3 and Z=4. Based on the thermal analysis, the thermal decomposition mechanism of [Co(H2O)6](NTO)2•2H2O has been derived. From measurements of the enthalpy of solution in water at 298.15 K, the standard enthalpy of formation, lattice enthalpy and lattice energy have been determined as −(2594.7±4.5), −2753.19, and −2718.19 kJ mol−1, respectively.
3-Nitro-1,, 2,, 4-triazol-5-one (, NTO), , Preparation, Crystal structure, Thermal decomposition mechanism, Thermodynamic properties
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【期刊论文】Production of Citric Acid from Apple Pomace Enzymolyzed by Cellulase
宋纪蓉, SONG Ji-rong, HUANG Jie, XU Kang-zhen, ZHAO Qiao-yun
The Chinese Journal of Process Engincering, 2003, 3 (5): 423~427,-0001,():
-1年11月30日
Cellulase can evidently incerase th content of glucose and has a singiflicant effect on the production of citric acid from apple pomace by Aspergillus niger. Based on experiments, a cellulolytic enzyme named cellulase A6 was found able to produce about 170g glucose from 1kg dried apple pomace after 12h reaction, with cellulase comcentration of 20U/g the medium at 50℃, natural pH without pretreatment of alkali. Using the treated apple pomace as a liquid apple pomace at 35℃ in 3d or 30℃ in 5d with flask rotation speed of 210r/min, and the conversion of citric acid could reach 80% based on the amount of sugar consumed.
Citric acid, apple pomace, cellulase, fermentation
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