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排序方式: 共有469条查询结果,搜索用时 15 毫秒
1.
J. M. Kumpula J. Saramäki K. Kaski J. Kertész 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,56(1):41-45
According to Fortunato and Barthélemy, modularity-based community detection
algorithms have a resolution threshold such that small communities in a large
network are invisible. Here we generalize their work and show that the q-state
Potts community detection method introduced by Reichardt and Bornholdt
also has a resolution threshold. The model contains a parameter by which this threshold can be tuned, but no a priori principle
is known to select the proper value.
Single global optimization criteria do not seem capable for detecting all
communities if their size distribution is broad. 相似文献
2.
Polyol Metal Complexes. 27. Bis-Diolato Antimonates(III ) with Guanosine as the Diol The complex anions of K3[SbIII(Guo1,2′,3′H?3)2] · 10 H2O ( 1 ) and [Co(NH3)6][SbIII(Guo1,2′,3′H?3)2] · 9 H2O ( 2 ) are four-coordinate homoleptic bis(diolato)antimonate(III ) species. The guanosine trianions act as carbohydrate ligands through their cis-furanoidic ribosyl moiety, thus forming no nucleobase–metal bonds. 相似文献
3.
During the reaction of cadmium sulfide with erbium and sulfur in evacuated silica ampoules pink lath‐shaped crystals of Er2S[SiO4] occur as by‐product which were characterized by X‐ray single crystal structure analysis. The title compound crystallizes orthorhombically in the space group Cmce (a = 1070.02(8), b = 1235.48(9), c = 683.64(6) pm) with eight formula units per unit cell. Besides isolated ortho‐oxosilicate units [SiO4]4?, the crystal structure contains two crystallographically independent Er3+ cations which are both eightfold coordinated by six oxygen and two sulfur atoms. The sulfide anions are surrounded by four erbium cations each in the shape of very distorted tetrahedra. These excentric [SEr4]10+ tetrahedra build up layers according to by vertex‐ and edge‐connection. They are piled parallel to (010) and separated by the isolated ortho‐oxosilicate tetrahedra. 相似文献
4.
Rolf Meyer Zu Kcker Gerlinde Frenzen Bernhard Neumüller Kurt Dehnicke Jrg Magull 《无机化学与普通化学杂志》1994,620(3):431-437
Syntheses and Crystal Structures of the Phosphaneimine Complexes MCl2(Me3SiNPMe3)2 with M = Zn and Co, and CoCl2(HNPMe3)2 The molecular complexes MCl2(Me3SiNPMe3)2 (M = Zn, Co) have been prepared by the reaction of the dichlorides of zinc and cobalt with Me3SiNPMe3 in CH3CN and CH2Cl2, respectively, whereas the complex CoCl2(HNPMe3)2 has been prepared by the reaction of CoCl2 with NaF in boiling acetonitrile in the presence of Me3SiNPMe3. All complexes were characterized by IR spectroscopy and by crystal structure determinations. The complexes MCl2(Me3SiNPMe3)2 crystallize isotypically. ZnCl2(Me3SiNPMe3)2: Space group P212121, Z = 4, 2677 observed unique reflections, R = 0.024. Lattice dimensions at ?70°C: a = 1243.6; b = 1319.0; c = 1464.7 pm. CoCl2(Me3SiNPMe3)2: Space group P212121, Z = 4, 3963 observed unique reflections, R = 0,071. Lattice dimensions at ?80°C: a = 1236.3; b = 1317.4; c = 1457.6 pm. CoCl2(HNPMe3)2 · CH2Cl2: Space group Pbca, Z = 8, 1354 observed unique reflections, R = 0.055. Lattice dimensions at ?80°C: a = 1247.3; b = 998.4; c = 2882.4 pm. All complexes have monomeric molecular structures, in which the metal atoms are coordinated in a distorted tetrahedral fashion by the two chlorine atoms and by the nitrogen atoms of the phosphaneimine molecules. 相似文献
5.
The versatile coordination chemistry of the well‐investigated phosphoraneiminato‐ligand R3PN— ( I ) was extended by the successive introduction of protons to the phosphorus atom. The position of the resulting equilibrium between the NH‐phosphanylamido‐ [R2P‐NH—] and the PH‐phosphoraneiminato‐form [R2HP=N—] is affected by the Lewis acidity of the coordinated metal fragment. Experimental studies on complexes with various substitution patterns at the group 4 metal center R2HP=N[M] ( II ) were unambiguously confirmed by DFT‐calculations. The isolation of group 4 PH‐dihydrido‐phosphoraneiminato‐complexes RH2P‐N[M] ( III ) is prevented by the low thermodynamic stability of the target molecules, also supported by the results of ab initio calculations. However, an access to the by then unknown transition‐metal substituted iminophosphanes RP=N[M] ( IV ) was verified for the first time. Within extensive studies on the coordination chemistry of bis(imino)phosphoranes RP(=NR′)(=NR″), several species of group 4 complexes R(R′N=)P=N[M] ( V ) were isolated and structurally characterized. In this case, investigations on the NH/PH‐tautomerism were performed exclusively on theoretical level, because the required educts are experimentally non‐accessible due to their kinetic instability. 相似文献
6.
Hong-Chang Yao Song Gao Li-Min Zheng Xin-Quan Xin 《Journal of solid state chemistry》2004,177(12):4557-4563
Hydrothermal reactions of copper (II) nitrate with 1-hydroxycyclohexanephosphonic acid [C6H10(OH)PO3H2] or Δ1-cyclohexenephosphonic acid [C6H9PO3H2] have resulted in three new copper phosphonates, namely, Cu(C6H10(OH)PO3)(H2O)2 (1), Cu(C6H10(OH)PO3) (2) and Cu(C6H9PO3)(H2O) (3). Compound 1 has a dinuclear structure in which two {CuO5} square pyramids are bridged by two {CPO3} tetrahedra through corner sharing. The dimers are connected through intermolecular hydrogen bonds, forming supramolecular layers. Both compounds 2 and 3 show layer structures typical for metal mono-phosphonates, in which the inorganic metal-containing layers are separated by cyclohexane or cyclohexene groups. The magnetic studies show that ferromagnetic interactions are mediated between copper centers in compound 1. In compounds 2 and 3, antiferromagnetic interactions are dominant. 相似文献
7.
分别用MNDO,AM1和PM3三种半经验方法对C59HN所有1-2,1-4和1-6氢加成物C59H3N的异构体进行几何构型全优化,结合频率分析及HF/6-31G单点能计算,确定了各异构体的基态结构及其相对稳定性,计算结果表明,C59HN氢加成物的立体选择性规律与C60和C60H2的不同,最稳定异构体不是1-2加成物,而是1-4加成的6,18-或12,15-异构体,次稳定异构体为1-2加成物,三种半经验方法计算得到的两者能量差为13~15kJ/mol,N原子取代碳笼骨架C原子后,改变了碳笼氢加成物的立体选择性规律. 相似文献
8.
用INDO法对C28X4(X=H,Cl)和CX4(X=H,Cl)进行几何构型优化,得到Td对称性的构型C28X4有4种键、4种不等同原子,基态为稳定的闭壳层分子,以此构型为基础计算了上述分子的电子光谱,并预测C28X4的电子光谱。 相似文献
9.
Starting from earlier work by Baudler we introduce a chemical heuristic for the systematic deduction and classification of covalent partial structures of phosphorus in polycyclic phosphanes, phosphorus-rich polycyclic phosphides, and allotropes of phosphorus except the black forms. This approach is used to direct ab initio techniques (which also confirm the rules) in the quest for as yet unknown forms of molecular or macromolecular phosphorus. Based on calculated stabilities of systematically generated structural alternatives we rationalize the stabilities of Hittorf's phosphorus and of molecular P4, confirm the possible existence of at least one other crystalline allotropic form of phosphorus, and provide insight into the probable structure of amorphous red phosphorus. In total, the combined approach of chemical heuristics and large scale ab initio calculations presented in this work supplies a coherent chemical understanding of covalent polyphosphorus structures. 相似文献
10.
Michael Plate Sigrid Wocadlo Werner Massa Kurt Dehnicke Harald Krautscheid 《无机化学与普通化学杂志》1995,621(3):388-392
Functionalized Alkyne Complexes of Tungsten(VI). Syntheses and Crystal Structures of [WCl4(Et? Se? C?C? Se? Et)(THF)] and [WCl4(Et? Te? C?C? Te? Et)(THF)] The title compounds have been prepared by reactions of [WCl4(SEt2)2] with the alkynes Et? X? C?C? X? Et (X = Se, Te) in CCl4 solution and subsequent addition of tetrahydrofurane. Both complexes were characterized by crystal structure determinations. [WCl4(Et? Se? C?C? Se? Et)(THF)]: Space group P21/n, Z = 4, structure determination with 2942 unique reflections, R = 0.038. Lattice dimensions at 20°C: a = 934.2, b = 1639.5, c = 1189.5 pm, β = 96.497°. [WCl4(Et? Te? C?C? Te? Et)(THF)]: Space group P21/n, Z = 4, structure determination with 4097 unique reflections, R = 0.067, Lattice dimensions at ?70°C: a = 899.2, b = 1691.9, c = 1213.3 pm, β = 96.82°. The complexes have monomeric molecular structures with the oxygen atom of the THF molecules in trans-position to the side-on bound alkyne ligands. 相似文献