Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure predictions for molecular systems of medium and large size. Jaguar focuses on computational methods with reasonable computational scaling with the size of the system, such as density functional theory (DFT) and local second-order Moller–Plesset perturbation theory. The favorable scaling of the methods and the high efficiency of the program make it possible to conduct routine computations involving several thousand molecular orbitals. This performance is achieved through a utilization of the pseudospectral approximation and several levels of parallelization. The speed advantages are beneficial for applying Jaguar in biomolecular computational modeling. Additionally, owing to its superior wave function guess for transition-metal-containing systems, Jaguar finds applications in inorganic and bioinorganic chemistry. The emphasis on larger systems and transition metal elements paves the way toward developing Jaguar for its use in materials science modeling. The article describes the historical and new features of Jaguar, such as improved parallelization of many modules, innovations in ab initio pKa prediction, and new semiempirical corrections for nondynamic correlation errors in DFT. Jaguar applications in drug discovery, materials science, force field parameterization, and other areas of computational research are reviewed. Timing benchmarks and other results obtained from the most recent Jaguar code are provided. The article concludes with a discussion of challenges and directions for future development of the program. © 2013 Wiley Periodicals, Inc.

https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.24481

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

2.4.2. Interpenetrated Ladders 711 2.4.3. Unusual Motifs of Ladders 713 2.4.4. Properties of Ladderlike Chains 713 2.5. Rotaxane Polymers 714 2.5.1. 1D Polyrotaxanes 714 2.5.2. 2D Polyrotaxanes 715 2.5.3. 3D Polyrotaxanes 716 2.5.4. Hydrogen-Bonded Polyrotaxanes 716 2.6. Ribbon/Tape Polymers 717 2.7. Metal Cluster As Building Blocks for 1D CP 718 2.7.1. Metal Carboxylate Clusters 718 2.7.2. Metal Halide Clusters 719 2.7.3. Metal Chalcogenide Clusters 720 2.7.4. Polyoxometalate Clusters 721 2.7.5. Single Molecular Magnets as Building Blocks 722

One-Dimensional Coordination Polymers: Complexity and Diversity in Structures, Properties, and Applications

A composite made from the assembly of graphene oxide (GO) and copper-centered metal organic framework (MOF) shows good performance as a tri-functional catalyst in three important electrocatalysis reactions, namely: the hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and oxygen reduction reaction (ORR). One of the challenges in the area of electrocatalysis is to find an effective catalyst that will reduce, as well as generate, oxygen at moderate temperatures. The enhanced electrocatalytic properties and stability in acid of the GO-MOF composite is due to the unqiue porous scaffold structure, improved charge transport and synergistic interactions between the GO and MOF. In polymer electrolyte membrane fuel cell testing, the GO-incorporated Cu-MOF composite delivers a power density that is 76% that of the commercial Pt catalyst.

A Graphene Oxide and Copper-Centered Metal Organic Framework Composite as a Tri-Functional Catalyst for HER, OER, and ORR

Polynuclear NiII and MnII azido bridging complexes. Structural trends and magnetic behavior

The articles published in the tenth anniversary issue of CrystEngComm are reviewed. The issue highlighted the state-of-the-art of crystal engineering and new trends and developing areas in crystal engineering. In particular, the following article emphasises developments in the areas of intermolecular interactions, notably hydrogen and halogen bonds; metal–organic frameworks or coordination polymers; polymorphism and solvates.

Recent advances in crystal engineering

Tridentate/tetradentate Schiff base ligands L1 and L2, derived from the condensation of o-vanillin or pyridine-2-aldehyde with N,N-dimethylethylenediammine, react with nickel acetate or perchlorate salt and azide, cyanate, or thiocyanate to give rise to a series of dinuclear complexes of formulas [Ni(L1)(μ1,1-N3)Ni(L1)(N3)(OH2)]·H2O (1), {[Ni(L1)(μ1,1-NCS)Ni(L1)(NCS)(OH2)][Ni(L1)(μ-CH3COO)Ni(L1)( NCS) (OH2)]} (2) {[2A][2B]}, [Ni(L1)(μ1,1-NCO)Ni(L1)(NCO)(OH2)]·H2O (3), and [Ni(L2-OMe)(μ1,1-N3)(N3)]2 (4), where L1 = Me2N(CH2)2NCHC6H3(O-)(OCH3) and L2 = Me2N(CH2)2NCHC6H3N. We have characterized these complexes by analytical, spectroscopic, and variable-temperature magnetic susceptibility measurements. The coordination geometry around all of the Ni(II) centers is a distorted octahedron with bridging azide, thiocyanate/acetate, or cyanate in a μ1,1 mode and μ2-phenolate oxygen ion for 1−3, respectively, or with a double-bridging azide for 4. The magnetic properties of the complexes were studied by magnetic sus...

Crystal structure and magnetic interactions in nickel(II) dibridged complexes formed by two azide groups or by both phenolate oxygen-azide, -thiocyanate, -carboxylate, or -cyanate groups.

Two new monodimensional (μ-azido)nickel(II) complexes of formulas catena-(μ-N 3 )[Ni(232-tet)](ClO 4 ) (1) and catena-(μ-N 3 )[Ni(323-tet)](ClO 4 ) (2) have been synthesized and characterized. 232-tet and 323-tet are tetraamines N,N'-bis(2-aminoethyl)-1,3-propanediamine and N,N'-bis(3-aminopropyl)-1,2-ethanediamine, respectively. The crystal structures of 1 and 2 have been solved. The complex [C 7 H 20 N 7 Ni] n (ClO 4 ) n ) (1) crystallizes in the monoclinic system, space group P2 1 /a, with fw=360.44, a=11.806 (3) A, b=13.154(3) A, c=9.598(2) A, β=97.90(2) o , V=1476(1) A 3 , Z=4, R=0.045, and R w =0.055

Two new .mu.-azido nickel(II) uniform chains: syntheses, structures, and magneto-structural correlations

A Three‐Dimensional Molecular Ferrimagnet Based on Ferricyanide and [Ni(tren)]2+ Building Blocks

The compounds trans-[Ni(333-tet)(μ-N 3 )] n (ClO 4 ) n (1) and cis-[Ni(333-tet)(μ-N 3 the tetraamine N,N'-bis(3-aminopropyl)-1,3-propanediamine have been synthesized and charactcrizcd. 1 crystallizes in the triclinic system, space group P1, with fw=388.50, a=8.765 (1) A, b=8.976 (1) A, c=11.995 (2) A, α=106.65(1) o , β=110.06(1) o , V=842.0(2) A 3 , Z=2, R=0.047, and R w =0.130. The nickel atom is placed in an octahedral environment with the bridging azido groups in a trans arrangement

Trans-[Ni(333-tet)(.mu.-N3)]n(ClO4)n and cis-[Ni(333-tet)(.mu.-(N3)]n(PF6)n: Two Novel Kinds of Structural Nickel(II) Chains with a Single Azido Bridge. Magnetic Behavior of an Alternating S = 1 chain with .alpha. = 0.46

4-Hydroxypyridine-2,6-dicarboxylic acid (chelidamic acid, cdaH2) reacts with Mn(OAc)2·4H2O to form a 1D staircase structure with dimeric Mn(II) units connected by water clusters to form a 3D framework, {[Mn2(cda)2·4H2O]·4H2O}n, 1, in aqueous pyridine at room temperature. The compound crystallizes in the triclinic space group P1 with a = 9.495(3), b =10.733(5), c = 11.065(4) A, α = 87.42(5), β = 74.14(5), γ = 80.07(2)°, U = 1068.5(9) A3, Z = 2, ρcalcd = 1.915 g cm-3, T = 100 K, μ = 1.28 mm-1, R1 = 0.0453 (I > 2σ(I)), wR2 = 0.1046, GOOF = 1.282. Upon removal of the water molecules by heating, the 3D structure breaks down. Thermogravimetric analysis, infrared, X-ray powder diffraction studies, and X-ray crystallography were performed to characterize this compound. Since the coordination polymer has diaqua-bridged Mn(II) centers, it was subjected to variable-temperature magnetic studies.

M. Salah El Fallah

Papers

Crystal structure and magnetic interactions in nickel(II) dibridged complexes formed by two azide groups or by both phenolate oxygen-azide, -thiocyanate, -carboxylate, or -cyanate groups.

Two new .mu.-azido nickel(II) uniform chains: syntheses, structures, and magneto-structural correlations

A Three‐Dimensional Molecular Ferrimagnet Based on Ferricyanide and [Ni(tren)]2+ Building Blocks

Trans-[Ni(333-tet)(.mu.-N3)]n(ClO4)n and cis-[Ni(333-tet)(.mu.-(N3)]n(PF6)n: Two Novel Kinds of Structural Nickel(II) Chains with a Single Azido Bridge. Magnetic Behavior of an Alternating S = 1 chain with .alpha. = 0.46

Mn(II) Staircase Structures Stitched by Water Clusters to a 3D Metal-Organic Open Framework: X-ray Structural and Magnetic Studies