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The electronic structure and stability of Be5, Be5(super +1), Be5(super -1) clusters are investigated at the B3LYP, B3PW91, and MP2 levels of theory, along with the 6-311G basis set for neutral and cationic clusters and the 6-311+G basis set for anion clusters. The study identified six Be5, six Be5(super +1), and six Be5(super -1) isomers.

Making use of four dependent density functional theory methods, the molecular structures and energetic of ClOO, ClOOO, and ClO (sub 3) C (sub 3v) were studied. The present research is a road map for future theoretical and experimental studies.

Tridentate Schiff base ligands L and L, derived from the condensation of 2-hydroxy-3-methoxybenzaldehyde (L) with 2-aminoethanol or 2-aminobutan-1-ol, react with nickel chloride, azide, or thiocyanate to give rise to two dinuclear complexes of formulas [Ni(L)(L)N]·HO (1), [Ni(L)(μ-N)]·2HO (2), and one tretranuclear complex [Ni(L)(NCS)](CHOH) (3), where L = HOCHCH(CH)NCHCH(O)(OCH) and L = HO(CH)NCHCH(O)(OCH). We have characterized these complexes by analytical, crystal structures, and variable temperature magnetic susceptibility measurements. The magnetic properties of the complexes are studied by magnetic susceptibility (χ) vs. temperature measurements. The χ T vs. T plots reveal that compounds 1, 2 and 3 are ferromagnetically coupled. Graphical Abstract: Crystal of two dimers and one tetranuclear nickel (II) complexes were determined. Two dimers are azide/phenolate double bridged, and the tetranuclear is Ni4O4 cubane complex. And magnetic properties show that these compounds are ferromagnetically coupled.[Figure not available: see fulltext.] [ABSTRACT FROM AUTHOR]

A series of polyisocyanoprismanes, C6H6− n (NC) n (n =1–6), has been designed computationally. We have calculated the heats of formation (HOFs) of the title compounds by using density functional theory (DFT) with 6-31G** basis set. We chose [3]prismane C6H6-D 3h as a reference compound in the process of designing isodesmic reactions. The relationship between the HOFs and the molecular structures is discussed. The results have shown that the HOFs of the title compounds gradually increase with increasing number of isocyano groups. On average, the contribution of one isocyano group to the heat of formation is about 232.3kJ/mol and 234.1kJ/mol at the B3LYP and B3P86 levels, respectively. The relative stabilities of the title compounds are discussed in terms of the calculated HOFs, the energy gaps between the frontier orbitals, and the bond dissociation energies. The interactions of the isocyano groups in these polyisocyanoprismanes are also discussed. The results have not only shown that these compounds may be used as high-energy-density materials, but also provide some useful information for further syntheses. [Copyright &y& Elsevier]

In the title centrosymmetric compound, [Cu(C11H12NO2)2], the coordination geometry of the CuII atom, which is on an inversion centre, is distorted square planar, with a Cu—N distance of 1.9541 (14) and a Cu—O distance of 1.9083 (14) Å. The crystal packing is stabilized by π–π interactions, with a centroid-to-centroid distance of 3.7953 (12) Å, and by C—H...π interactions. [ABSTRACT FROM AUTHOR]

In the title centrosymmetric compound, [Ni(C11H12NO2)2], the NiII ion is located on an inversion centre in a square-planar coordination geometry, with Ni—N distances of 1.8856 (11) Å and Ni—O distances of 1.8484 (10) Å. The crystal packing is stabilized by π–π stacking, the centroid-to-centroid distance being 3.748 (1) Å. A C—H...π interaction is also observed in the crystal structure. [ABSTRACT FROM AUTHOR]

In the title compound, [Mn(C11H12NO2)2(NCS)], the coordination polyhedron of the MnIII atom has a distorted square-pyramidal geometry, with the two phenolate ligands coordinated in the basal plane in trans positions and the thiocyanate ion coordinated at the apical position. [ABSTRACT FROM AUTHOR]