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含能材料  2009 

碳酰肼异构体及其晶体的密度泛函理论研究

DOI: 10.3969/j.issn.1006-9941.2009.03.002

Keywords: 物理化学,碳酰肼,电子结构,能带结构,态密度,密度泛函理论

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Abstract:

对碳酰肼(CHZ)异构体及其晶体进行了DFT-B3LYP/6-31G**理论水平的计算研究。讨论了各种异构体的优化几何构型、振动频率、NBO电荷、前线轨道能级以及晶体的能带结构和态密度分布。研究结果表明,异构体Ⅱ的总能量最低,前线轨道能级差最大,故其稳定性最好。同时该异构体的优化几何构型与碳酰肼的实测分子几何构型一致,这表明碳酰肼在晶体生长过程中优先选择稳定性最好的几何构型。由电荷分布得知碳酰肼的羰基氧原子和肼基的端位氮原子易于配位,这与实验事实相符。此外,晶体中存在较强的分子间相互作用,各类原子对其前线轨道的组成均有贡献,并且部分前沿能带曲线起伏较大,表明相应的分子轨道能态受晶体场的影响较大。

References

[1]  ZHANG Tong-lai,LU Chun-hua,ZHANG Jian-guo,Preparation and molecular structure of {[Ca(CHZ)2(H2O)]·(NTO)2·3.5H2O}n,Propellants,Explosives,Pyrotechnics,2003(5).
[2]  杨永明.张同来.张建国.邵兵.郁开北 {[Sr(CHZ)2(H2O)]·(NTO)2·3.5H2O}n的制备和晶体结构 [J].-结构化学2002(3)
[3]  Akiyoshi M,Nakamura H,Hara Y,The strontium complex nitrates of carbohydrazide as a non-azide gas generator for safer driving-the thermal behavior of the Sr complex with various oxidizing agents,Propellants,Explosives,Pyrotechnics,2000(5).
[4]  Talawar M B,Agrawal A P,Chhabra J S,Studies on lead-free initiators:Synthesis,characterization and performance evaluation of transition metal complexes of carbohydrazide,Journal of Hazardous Materials,2004.
[5]  Dovesi R,Saudners V R,Roetti C,CRYSTAL06,University of Torino,Torino,Italy,2006.
[6]  Frisch M J,Trucks G W,Schlegel H B,Gaussian 03.Revision A.1.Pittsburgh,PA:Gaussian,Inc,2003.
[7]  Becke A D,Density-functional thermochemistry.Ⅲ.the role of exact exchange,Journal of Chemical Physics,1993(7).
[8]  Lee C,Yang W,Parr R G,Development of the colle-salvetti correlation-energy formula into a functional of the electron density,Physical Review B:Condensed Matter,1988(2).
[9]  Monkhorst H J,Pack J D,Special points for brillouin-zone integrations,Physical Review B:Condensed Matter,1976(12).
[10]  肖鹤鸣,李永富,钱建军,碱金属和重金属叠氮化物感度和导电性研究,物理化学学报,1994(3).
[11]  XIAO He-ming,LI Yong-fu,Banding and electronic structures of metal azides-sensitivity and conductivity,Science in China(Series D),1995(5).
[12]  ZHANG Jian-guo,ZHANG Tong-lai,YU Kai-bei,The preparation,molecular structure,and theoretical study of carbohydrazide(CHZ),Structural Chemistry,2006.
[13]  Kurzer F,Wilkinson M,The chemistry of carbohydrazide and thiocarbohydrazide,Chemical Reviews,1970.
[14]  Terzioglu N,Gürsoy A,Synthesis and anticancer evaluation of some new hydrazone derivatives of 2,6-dimethylimidazo[2,1-b]-[1,3,4]thiadiazole-5-carbohydrazide,European Journal of Medicinal Chemistry,2003.
[15]  Ibrahim D M,Mostafa A A,Khalil T,Preparation of tialite(aluminium titanate) via the urea formaldehyde polymeric route,Ceramics International,1999.
[16]  Cosper D R,Kowalski D J,Copper-catalyzed autoxidation of carbohydrazide:Kinetics and mechanism,Industrial and Engineering Chemistry Research,1990(7).
[17]  Slovinsky M,Boiler additives for oxygen scavenging,USP 4269717,1981.
[18]  Strong R C,Majestic V K,Carbohydrazide to prevent hydrogen blistering and corrosion of metal surface in contact with refinery overhead condensates,USP 5078966,1992.
[19]  张进.张同来.杨利.张建国.崔燕 [Ni(CHZ)3]SO4·3H2O的合成、晶体结构及热分解特性 [J].-物理化学学报2008(5)
[20]  张建国.张同来.魏昭荣.郁开北 [Mn(CHZ)3](ClO4)2的制备、晶体结构和应用研究 [J].-高等学校化学学报2001(6)
[21]  魏昭荣.张同来.吕春华.郁开北 [Cd(CHZ)3](ClO4)2的制备和分子结构研究 [J].-无机化学学报1999(4)

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