HCN及其氢加成物分子间氢键问题的量子化学研究

采用量子化学(MNDO、CNDO/2)方法,探讨了HCN、H_2CNH和H_3CNH_2分子间的N…H-C氢键的构成。计算表明:HCN-HCN分子间氢键作用较强,支持了实验结果。HCN及其氢加成物H_2CNH、H_3CNH_2等分子间的氢键作用依次减弱,其随C≡N、C=N、C-N的差异而变化,碳氮链中氮原子的作用是构成N…H-C型氢键的一个决定性因素。     

二苄亚砜硝酸钕的晶体结构

二苄亚砜硝酸钕Nd(NO_3)_3·[(C_6H_5CH_2)_2S0]属三斜晶系,P1空间群,晶胞参数:a=9.835(2),b=12.445(2),c=19.971(5)A,α=104.13(2)°,β=90.34(2)°γ=74.96(1)°Z=2。晶体结构用重原子法解出,经最小二乘修正后R因子为0.031。钕离子由九个氧配位,形成稍歪扭的三帽三方棱柱配位多面体,其中一个三角面由三个二苄亚砜(DBSO)提供的氧形成,其他氧原子则由硝酸根提供。平均Nd-O(DBSO)=2.379A,Nd-O(NO_3)=2.536A。     

CICOCO自由基的研究

就我们所知，CICOCO自由基尚未被研究．本文报导了对它的构型、能量和振动频率进行的。b响计加计算，以及在红外光谱实验中观察到的该自由基的振动光谱．1理论计算以（CICO）。分子平衡构型的各种键长、键角为初始值，并且不再限制CICOC（）自由基具有平面对称性，在UHF／6－31     

化学复合镀Ni-P-PTFE镀层的组成分析

近年来化学复合镀技术在工业中应用日益广泛 ,本文运用ＳＥＭ、ＡＥＳ和ＸＰＳ等手段对用化学复合镀制得的Ｎｉ Ｐ ＰＴＦＥ镀层的结构和组分进行了分析 ,并就其耐腐蚀性能与前期得到的Ｎｉ Ｓｎ Ｐ[1 ] 、Ｃｕ Ｓｎ Ｐ[2 ] 、Ｎｉ Ｐ ＣｅＯ2 [3] 、Ｎｉ Ｐ ＳｉＯ2 [4] 镀层进行了比较 ,结果表明 :含量一定的ＰＴＦＥ(聚四氟乙烯 )的共存增强镀层的耐腐蚀性及镀层表面的润滑性。1　实验部分1 1　仪器日产Ｄ/ＭＡＸⅢＡ型Ｘ 射线衍射仪 ,铜靶 ,管压 2 5ｋＶ ,电流 1 0ｍＡ。国产ＪＪＣ 1型润滑湿角测量仪。美国ＰＥＲＫＩＮ ＥＬＭＥＲＰ…     

Spiro-configured bifluorenes: highly efficient emitter for UV organic light-emitting device and host material for red electrophosphorescence

[structure: see text] Remarkable UV OLED devices using novel spiro-configured bifluorenes as UV emitters have been successfully achieved with external quantum efficiencies up to 2.6-3.1% and emission wavelengths as short as 370 nm. In addition, these large-gap materials have been shown to be effective hosts for red phosphorescent emitters in phosphorescent OLEDs. This result represents the first example that pure hydrocarbon molecules can serve as an efficient host for red electrophosphorescence devices.     

Improvements on radiochemical method for the determination of Am and Cm in typical waste streams from nuclear power plants

The determination of Am and Cm in typical waste streams from nuclear power plants using anion exchange chromatography has some drawbacks like the contamination by Pu and Po. This improved procedure solves these problems, and it has been applied with success to the analysis of Am and Cm in nuclear waste samples: ion exchange resins, ion exchange resins solidified with cement and evaporator concentrates.