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The geometrical structure, stability, the basis set effects, and the linear and nonlinear optical properties of neutral pie-conjugated [C.sub.4][H.sub.4]N. are determined. Conjugation and stability of the neutral [C.sub.4][H.sub.4]N. reduced after a rise in the spin multiplicity.

Two unprecedented self-penetrating networks containing the highest-stranded molecular braid and 9-fold meso helices were prepared by self-assembly of long V-shaped ligands and [d.sup.10] metal salts. The isolation of both the compounds confirms the aesthetic diversity of coordinative network chemistry and might provide new insights into the analysis and design of self-penetrating networks.

The tetra-(8-hydroxyquinolinato) boron complex (Bq) and 3,3',4,4'-benzophenone tetracarboxylic anion (BPTC) were intercalated into layered double hydroxides with an ion-exchange method. Elemental analyses, powder X-ray diffraction, FTIR spectra, and thermogravimetric analyses indicated that the hydrothermal treatment could improve the reaction process, purity and crystallinity of products.

The structures of silver(I) sulfonates incorporating neutral ligands are examined. The shows that the compound may be controlled by the secondary legands and the dimensionalities of the compound increase with the increase in coordination sites of the secondary legands.

The complexes of formulas Ln(pydc)(Hpydc) (Ln = Sm, Eu, Gd and H2pydc = pyridine-2,5-dicarboxylic acid), Ln(pydc)(bc)(H2O) (Ln = Sm, Gd and Hbc = benzenecarboxylic acid) are synthesized under hydrothermal conditions and characterized by elemental analysis, infrared (IR), TG analysis and single-crystal X-ray diffraction. The results show that the five three-dimensional nets are binodal with six- and three-connected nodes, the former of which exhibit a rutile-related topology that is unprecedented within coordination frames, and the latter two species display a distorted rutile topology.

Density functional theory was used to investigate the bonding character of arylimido molybdate derivatives. The investigation provides insight into polyanion-organoimido interactions.

The synthesis of protein-sized chiral [Fe.sub.168] cages with NbO-type topology is reported. The synthesis involved the introduction of L- and D-tartrate ligands into the [Fe.sup.3+]/formate/[Na.sup.+] systems that exhibited alcohol-guest sorption properties.

The simple one-step hydrothermal reaction of copper nitrate, benzentricarboxylate (BTC) and different Keggin polyoxometalates (POMs) are used to prepare a series of remarkable crystalline compounds [[[Cu.sub.2][(BTC).sub.4/3][([H.sub.2]O).sub.2]].sub.6][[H.sub.n]X[M.sub.12][O.sub.40]]*[([C.sub.4][H.sub.12]N).sub.2] (X = Si, Ge, P, As; M = W, Mo). The results have shown that the attributes of metal organic framework and well-dispersed level of POMs have allowed the enhancement of their catalytic properties.

The density functional theory (DFT) and ab initio HF method were employed to study the structural, electronic, and carrier transport properties of bathocuproine (BCP), which is typical hole/exciton-blocking material applied in organic light-emitting diodes (OLEDs). The results showed that the hole/exciton-blocking and electron-transport properties of BCP materials are attributed to significant roles of rigid planar structures, conjugate degrees, and substitute groups.

Six polyoxometalate (POM)-based hybrid materials are designed and prepared based on octamolybdate building blocks and copper-organic units at different pH values under hydrothermal conditions. The successful isolation of these species has provided clue for the supramolecular isomerism in POMs-based MOFs, which has helped in understanding the structure-property relationship of POMs-based MOFs.

Time-dependent density functional theory was employed to study the structural geometry, electronic spectra, and third-order nonlinear optical (NLO) properties of Fe[([[eta].sup.5]-[C.sub.55][X.sub.5]).sub.2] (X = CH, N, B). The results revealed that the short wavelength transitions are attributed to the [C.sub.50] moiety mixed charged transfer transitions of ferrocene itself and the long wavelength transitions are due to the unique charge transfer transition from ferrocene to [C.sub.50] moiety of this system.

The article discusses a new methodology, where in the catenation of the loop-containing 2D layers of rings with a 3D pcu skeleton is employed for the development of a new type of entangled framework. The obtained framework is shown to exhibit polycatenane, as well as polyrotaxane character because of the presence of nanosized polyoxoanions in it.

The flexible organic ligands 1,3-bis(1,2,4-triazol-1-yl)propane (btp), 1,4-bis(1,2,4-triazol-1yl)butane (btb) and 1,6-bis(1,2,4-triazol-1-yl)hexane (btx) are introduced into the Wells-Dawson polyoxometalates (POM) system, which has aimed at obtaining novel architectures of POM coordination polymers with a combination of flexibility and robustness. The structural analyses has shown that the length of flexible bis(triazole) ligands and metal ion coordination geometries have a synergic influence on the structures of this series.

Two unprecedented dinuclear tin compounds containing deprotonated [beta]-cyclodextrins are constructed by using different organotin and inorganotin precursors under solvothermal conditions. These compounds have displayed two dinuclear airscrew-like structures with different packing modes.

Quantum-chemical study is used for analyzing the electronic and optical properties of several platinum(II) dimers. These platinum dimers can be used as a new kind of third-order nonlinear optical material, which is due to their large-order polarizability value and high transparency.

The synthesis and structural studies of two copper compounds are described. The complexes exhibit a new type of supramolecular isomerism with a polythreaded topology based on octamolybdate building blocks.

The syntheses, as well as the structures of different organic-inorganic hybrid compounds on the basis of metal-fluconazole coordination polymers and the [beta]-[Mo.sub.8][O.sub.26] anion are presented.

The synthesis of a series of silver sulfonate complexes with pyrazine derivatives with different substitutions of the pyrazine rings which could adjust the polymeric topology of the framework as well as the coordination modes of sulfonate ligands is presented.

Six new coordination polymers of zinc(II) and cobalt(II) with 1,3,5-benzenetricarboxylate anion and bis(imidazole) ligands are synthesized and characterized under hydrothermal conditions. The results have shown that the coordination modes of carboxylate ligands and the nature of the neutral ligands have played a vital role in the construction of coordination polymers and have also given a nice example of the metal-controlled polymeric architecture construction.