Preparation,crystal structure and quantum chemical investigation of[Li(NTO) (H_2O)_2]

作     者：SONG Jirong , CHEN Zhaoxu , XIAO Heming , HU Rongzu and LI Fuping Department of Chemical Engineering, Northwest University, Xi’ an 710069, China Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China Xi’an Modern Chemistry Research Institute, Xi’ an 710065, China 

作者机构：Department of Chemical Engineering Northwest University Xi’an China Department of Chemistry Nanjing University of Science and Technology Nanjing China Xi’an Modern Chemistry Research Institute Xi’an China 

出 版 物：《Chinese Science Bulletin》 (科学通报(英文版))

年 卷 期：1999年第44卷第3期

页      面：214-218页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0702[理学-物理学] 

主　　题：NTO lithium coordination crystal structure MNDO MO method. 

摘      要：[Li（NTO）(H2O2]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 =0.7420（2） nm, b=0.344 9（1） nm, c=2.490 6（3） nm,β=94.89（1）°, Z=4, Dc=1.799 ***-3, V=0.635 nm3,μ= 1.591 cm-1, F（000） = 392. The final R 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.