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Synthesis, characterization, DFT and Td-dfT study of the [Fe(mnt)(L)(t-BuNC) 2] octahedral complex (L = phen, bipy)
MorigakiI, Milton K.;Silva, Elias M. da;Melo, Carlos V. P. de;Pavan, Jamile R.;Silva, Renzo C.;Biondo, Armando;Freitas, Jair C. C.;Dias, Gilson H. M.;
Química Nova , 2009, DOI: 10.1590/S0100-40422009000700024
Abstract: febr2 has reacted with an equivalent of mnt2- (mnt = cis-1,2-dicyanoethylene-1,2-dithiolate) and the α-diimine l (l = 1,10'-phenantroline, 2,2'-bipyridine) in thf solution, and followed by adding of t-butyl-isocyanide to give [fe(mnt)(l)(t-bunc)2] neutral compound. the products were characterized by infrared, uv-visible and m?ssbauer spectroscopy, besides thermogravimetric and conductivity data. the geometry in the equilibrium was calculated by the density functional theory and the electronic spectrum by the time-dependent. the experimental and theoretical results in good agreement have defined an octahedral geometry with two isocyanide neighbours. the π→π* intraligand electronic transition was not observed for cis-isomers in the near-ir spectral region.
有机物的电子結构理論問題
唐有祺
科学通报 , 1964,
Abstract: 本文首先将着重交待共价鍵的量子理論,并突出有关的量子效应,然后在这个基础上进一步对共振論有所分析和討論。在有机化学中,共振論是一个占有重要地位的电子結构理論。化学界批評共振论原来提出的量子力学根据并不可信,这种批評是中肯的。在共振论中,共振一直是一个含
活性焦吸附处理一硝基甲苯(MNT)废水  [PDF]
夏超波,朱维耀,叶正芳
环境工程学报 , 2014,
Abstract: 一硝基甲苯(MNT)废水是一种具有高毒性、难降解的火炸药废水。以活性焦为吸附剂,研究了活性焦对MNT废水中COD的吸附性能及pH、时间、温度和活性焦用量对吸附效果的影响,并分析了吸附前后MNT废水水质和急性毒性的变化。实验结果表明,pH、时间和活性焦用量是影响吸附效果的主要因素,吸附过程符合拟二级动力学,吸附速率常数为1.01×10-2g/(mg·min),可以用Freundlich吸附等温线来描述,等温线常数为Kf=1.14×10-4,n=0.58;在pH为3,温度为20℃,活性焦用量为80g/L的条件下吸附MNT废水3h,COD的去除率达到72.0%,急性毒性下降了98.6%,表明活性焦能有效地吸附处理MNT废水。
朱熹理欲之辨与医患道德修养的契合  [PDF]
张希圆
华西医学 , 2011,
Abstract: 【】 朱熹理欲之辨的本真与绝对禁欲主义有本质差别,其实际指向为以理性自觉制约过度欲望的道德修养论。医务工作者应加强医德修养、提升医德境界与以理节欲、以理制欲的工夫直接契合,可以为医德修养提供方法论途径。在医患纠纷的预防和处理中,医患双方都需要朱熹理欲之辨所蕴含的理性与秩序,加强自身道德修养,从而减少和避免医疗纠纷和医患冲突的发生。
有机物的电子結构理論問題  [PDF]
唐有祺
科学通报 , 1964,
Abstract: 本文首先将着重交待共价鍵的量子理論,并突出有关的量子效应,然后在这个基础上进一步对共振論有所分析和討論。在有机化学中,共振論是一个占有重要地位的电子結构理論。化学界批評共振论原来提出的量子力学根据并不可信,这种批評是中肯的。
Theoretical determination of the spin-vibration coupling in the highly coherent molecular spin qubit [Cu(mnt)2]2-  [PDF]
Luis Escalera Moreno,Nicolas Suaud,Alejandro Gaita Ari?o
Physics , 2015,
Abstract: Herein we develop a methodology to determine the coupling between intramolecular vibrations and spin energy levels, a key for the rational design of molecular spin qubits. This methodology is demonstrated by applying it to the highly coherent complex [Cu(mnt)2]2- (mnt2- = 1,2-dicyanoethylene-1,2-dithiolate), as a theoretical attempt to rationalize the evolution of its decoherence rate at different temperatures. We also discuss general strategies to uncouple the qubit energy from local vibrations.
关于?粒??理???之??  [PDF]
?云龙
地质与勘探 , 1957,
Abstract: 关于?粒?进之原理??,目前还?有一个完整?点。苏联也正在进行??。几年?,虽然我?在?探效率上、?量上,有了?大的提高,但在理论上仍然是落后的。为了改变这一情况,有必要在?粒?进的理?研究上,进行一番??时?的??研究工作,以便用技术理?去指导实际工作,进一步提高?探工作的技术水平。目前?粒?进理?,虽然还?有获得?一的?点,然而基本上是在下边三种说法中进行??:第一种主?是:未被破碎的?粒,在?心压力的参助下对岩石压碎和碾磨;第二种主?是:已被破碎之?粒在?心压力的作
Magnetic Field Dependent Behavior of the CDW ground state in Per2M(mnt)2 (M = Au, Pt)  [PDF]
J. S. Brooks,D. Graf,E. S. Choi,M. Almeida,J. C. Dias,R. T. Henriques,M. Matos
Physics , 2005, DOI: 10.1016/j.cap.2005.01.039
Abstract: The Per2M(mnt)2 class of organic conductors exhibit a charge density wave (CDW) ground state below about 12 K, which may be suppressed in magnetic fields of order 20 to 30 T. However, for both cases of counter ion M(mnt)2 species studied (M = Au (zero spin) and M = Pt (spin 1/2)), new high field ground states evolve for further increases in magnetic field. We report recent investigations where thermopower, Hall effect, high pressure and additional transport measurements have been carried out to explore these new high field phases.
(no2ql)2[ni(mnt)2]的合成和晶体结构((no2ql)+=1-(4-nitrobenzyl)-quilorinium;mnt2-=maleonitriledithiolate)  [PDF]
李海防?,任小明?,孟庆金?
无机化学学报 , 2001,
Abstract: 合成了离子对配合物(no2ql)2[ni(mnt)2],并用元素分析和红外光谱进行了表征。单晶结构分析结果表明:三斜晶系,空间群p1。晶胞参数a=8.2240(16)?,b=10.777(2)?,c=12.137(2)?,α=72.58(3)°,β=72.82(3)°,γ=68.78(3)°,v=935.4(3)?3,z=1。(no2ql)+和[ni(mnt)2]2-分别形成了完全分立的柱状堆积结构。在阴离子堆积柱内,ni(ⅱ)离子形成了一维均匀链。阳离子间,比邻的芳环间存在弱的π…π作用。
马理实学思想发微
Research on Practical Learning of Ma Li
 [PDF]

许宁
- , 2016, DOI: 1672-4283(2016)04-0110-04
Abstract: 明代马理继承了张载关学崇实尚朴的宗旨,务为笃实之学。在实体论上,他肯定“太虚即天”的真实无妄,从而批评了佛老的虚无本体论;在实修论上,主张躬行践履和实证实修的身心工夫,力图避免阳明后学的弊病;在实功论上,强调以礼淑世,化民成俗,在讲学中重建精神文化价值,并主持编纂《陕西通志》,发挥修史资政的积极作用。马理的实学思想内容丰富、特点鲜明,在明清实学思潮发展史上具有重要的理论价值
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