oalib
Search Results: 1 - 10 of 100 matches for " "
All listed articles are free for downloading (OA Articles)
Page 1 /100
Display every page Item
一维[pd(mnt)2]-自旋体系磁交换作用的密度泛函理论(dft)分析(英文)  [PDF]
张 辉?,陈选荣?,任小明?,孟庆金?
无机化学学报 , 2011,
Abstract: 4个一维磁链化合物[r-bzpy][pd(mnt)2](r-bzpy+=对位取代苄基吡啶阳离子;r=cl(化合物1),br(化合物2),i(化合物3)和no2(化合物4))具有相似的晶体堆积结构,即,[pd(mnt)2]-和r-bzpy+分别形成完全分列的柱状堆积。这一结构特征与其类似化合物[r-bzpy][ni(mnt)2]相似。但是,[pd(mnt)2]-和[ni(mnt)2]-2个系列化合物结构之间存在明显差异:(1)室温下,[r-bzpy][ni(mnt)2]晶体中[ni(mnt)2]-和r-bzpy+堆积柱是均匀的;而[r-bzpy][pd(mnt)2]晶体中[pd(mnt)2]-和r-bzpy+堆积柱是不均匀的。(2)在两个系列化合物阴离子堆积柱内,相邻[pd(mnt)2]-分子平面之间距离比相邻[ni(mnt)2]-分子平面之间距离短。在[pd(mnt)2]-堆积柱内,[pd(mnt)2]-离子之间反铁磁交换作用非常强,导致了化合物几乎呈抗磁性。在密度泛函理论框架下,利用对称性破损方法,我们计算了[pd(mnt)2]-离子之间磁交换常数。在svwn/lanl2dz和bpw91/lanl2dz水平上的计算结果与磁化率拟合结果一致。理论分析揭示,在[pd(mnt)2]-堆积柱内,[pd(mnt)2]-离子之间强反铁磁交换与其π-型前线轨道有效重叠密切相关。
Synthesis, Superoxide Dismutase Mimetic and Anticancer Activities of Metal Complexes of 2,2-Dimethylpentanedioic Acid(2dmepdaH 2 ) and 3,3-Dimethylpentanedioic acid(3dmepdaH 2 ): X-Ray Crystal Structures of [Cu(3dmepda)(bipy)] 2 6H 2 O and [Cu(2dmepda)(bipy)(EtOH)] 2 4EtOH( bipy=2, 2 ′ Bipyridine)
Michael Devereux,Malachy McCann,Denis O'Shea,Mark O'Connor
Bioinorganic Chemistry and Applications , 2006,
Abstract: 2,2-dimethylpentanedioic acid (2dmepda H 2 ) and 3,3-dimethylpentanedioic acid (3dmepda H 2 ) reacted with copper(II) acetate to give [Cu(2dmepda) ( H 2 O ) 3 ] 2 (1) and [Cu(3dmepda) ( H 2 O ) 3 ] 2 (2). Reaction of (1) and (2) with 1,10-phenanthroline and 2, 2 ′ -bipyridine yielded [Cu(2dmepda)(phen) ( H 2 O ) ] 2 0.5phen (3), [Cu(2dmepda)(bipy) ( H 2 O ) ] 2 (4), [Cu(2dmepda)(bipy)(EtOH)] 2 2EtOH (4A), [Cu(3dmepda)(phen) ( H 2 O ) ] 2 (5), and [Cu(3dmepda)(bipy) ( H 2 O ) ] 2 (6). The structures of (4A) and (6) each consists of a [Cu(bipy)(dicarboxylate) ( solvent ) ] 2 dimer. The superoxide dismutase (SOD) mimetic activity of the novel copper complexes and their manganese analogues was investigated. The dimethyl sulphoxide(DMSO) soluble complexes (1)–(4) and (6) were assessed for their cancer chemotherapeutic potential towards hepatocellular carcinoma and kidney adenocarcinoma cell lines. The 1,10-phenanthroline containing complex [Cu(2dmepda)(phen) ( H 2 O ) ] 2 0.5phen (3) was the most potent with activity that compares well to that of cisplatin.
Ru(bipy)~3^2^+/Ru(phen)~3^2^+-C~2O~4^2^--Ce~Ⅳ化学发光反应动力学模型的研究  [PDF]
吴风武,何治柯,罗庆尧,曾云鹗
化学学报 , 1999,
Abstract: 根据Ru(bipy)~3^2^+/Ru(phen)~3^2^+-C~2O~4^2^--Ce~Ⅳ(bipy=2,2'-联吡啶,phen=1,10-邻菲咯啉)化学发光反应建立了该化学发光反应的动力学模型,根据模型计算出该反应的发光强度-反应时间曲线上升及下降阶段的反应速率常数、发光强度最大值及其出现的时间等。发光强度最大值及发光强度-反应时间曲线下的面积均可用于定量分析。
[m(phen)3][ni(mnt)2](m2+=ni2+,fe2+;phen=1,10-菲咯啉,mnt2-=马来二腈二硫烯)离子对配合物的合成、晶体结构、电子光谱和磁性质(英文)  [PDF]
陈选荣?,盛小利?,袁国军?,任小明?
无机化学学报 , 2012,
Abstract: 本文制备了2种新的离子对配合物[m(phen)3][ni(mnt)2](phen=1,10-菲咯啉,mnt2-=马来二腈二硫烯;m2+=ni2+,1;fe2+,2),并进行了结构表征。2种离子对配合物晶体的空间群都为p21/n,具有类似的晶胞参数和堆积结构。紫外可见-近红外光谱显示在近红外区域没有出现明显的吸收峰。在2到400k的温度范围内,化合物1表现居里-外斯型的顺磁性行为,并在磁性[ni(phen)3]2+离子之间存在弱的反铁磁作用,而且在八面体配位环境下ni2+离子自旋基态s=1。化合物2在40k向上显示抗磁性,意味[fe(phen)3]2+离子处于低自旋态。低于40k时,弱居里尾巴可能是由于小部分顺磁性[ni(mnt)2]-杂质导致的。
Synthesis, Superoxide Dismutase Mimetic and Anticancer Activities of Metal Complexes of 2,2-Dimethylpentanedioic Acid(2dmepdaH) and 3,3-Dimethylpentanedioic acid(3dmepdaH): X-Ray Crystal Structures of [Cu(3dmepda)(bipy)] and [Cu(2dmepda)(bipy)(EtOH)] Bipyridine)  [PDF]
Michael Devereux,Malachy McCann,Denis O'Shea,Mark O'Connor,Eileen Kiely,Vickie McKee,Declan Naughton,Anna Fisher,Andrew Kellett,Maureen Walsh,Denise Egan,Carol Deegan
Bioinorganic Chemistry and Applications , 2006, DOI: 10.1155/bca/2006/80283
Abstract: 2,2-dimethylpentanedioic acid (2dmepdaH2) and 3,3-dimethylpentanedioic acid (3dmepdaH2) reacted with copper(II) acetate to give [Cu(2dmepda)(H2O)3]2 (1) and [Cu(3dmepda)(H2O)3]2 (2). Reaction of (1) and (2) with 1,10-phenanthroline and 2,2′-bipyridine yielded [Cu(2dmepda)(phen)(H2O)]20.5phen (3), [Cu(2dmepda)(bipy)(H2O)]2 (4), [Cu(2dmepda)(bipy)(EtOH)]2⋅2EtOH (4A), [Cu(3dmepda)(phen)(H2O)]2 (5), and [Cu(3dmepda)(bipy)(H2O)]2⋅ (6). The structures of (4A) and (6) each consists of a [Cu(bipy)(dicarboxylate)(solvent)]2 dimer. The superoxide dismutase (SOD) mimetic activity of the novel copper complexes and their manganese analogues was investigated. The dimethyl sulphoxide(DMSO) soluble complexes (1)–(4) and (6) were assessed for their cancer chemotherapeutic potential towards hepatocellular carcinoma and kidney adenocarcinoma cell lines. The 1,10-phenanthroline containing complex [Cu(2dmepda)(phen)(H2O)]20.5phen (3) was the most potent with activity that compares well to that of cisplatin.
Novel neutral iron(II) isocyanide maleonitrile dithiolate [Fe(S2C2(CN)2)(t-BuNC) 4] compound
Morigaki, Milton K.;Silva, Elias M. da;Melo, Carlos V. P. de;Larica, Carlos;Biondo, Armando;Freitas, Jair C. C.;Dias, Gilson H. M.;Ribeiro, Holgadinei R.;
Química Nova , 2004, DOI: 10.1590/S0100-40422004000100016
Abstract: febr2 reacts with the s2c2(cn)22- ion (1:1 ratio) in the presence of an excess of t-bunc in thf to give the mixed ligand [fe(s2c2(cn)2)(t-bunc) 4] compound. this neutral product with a formal oxidation state of two for the iron atom was characterized by conductivity measurements, and, i.r., m?ssbauer, 13c and 1h n.m.r. spectroscopy. there is a fe-c p back-donation strengthened towards isocyanide ligands, according to the data of 13c, 1h n.m.r. and m?ssbauer spectroscopy.
Novel neutral iron(II) isocyanide maleonitrile dithiolate [Fe(S2C2(CN)2)(t-BuNC) 4] compound  [cached]
Morigaki Milton K.,Silva Elias M. da,Melo Carlos V. P. de,Larica Carlos
Química Nova , 2004,
Abstract: FeBr2 reacts with the S2C2(CN)2(2-) ion (1:1 ratio) in the presence of an excess of t-BuNC in THF to give the mixed ligand [Fe(S2C2(CN)2)(t-BuNC) 4] compound. This neutral product with a formal oxidation state of two for the iron atom was characterized by conductivity measurements, and, i.r., M ssbauer, 13C and 1H n.m.r. spectroscopy. There is a Fe-C pi back-donation strengthened towards isocyanide ligands, according to the data of 13C, 1H n.m.r. and M ssbauer spectroscopy.
Eft for DFT  [PDF]
R. J. Furnstahl
Physics , 2007, DOI: 10.1007/978-3-642-27320-9_3
Abstract: These lectures give an overview of the ongoing application of effective field theory (EFT) and renormalization group (RG) concepts and methods to density functional theory (DFT), with special emphasis on the nuclear many-body problem.
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。
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.
Page 1 /100
Display every page Item


Home
Copyright © 2008-2017 Open Access Library. All rights reserved.