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The homologous recombination repair (HRR) pathway is a frequently mutated pathway in advanced prostate cancer. The clinical course of patients with HRR gene alterations who have metastatic hormone sensitive prostate cancer (mHSPC) has not been fully characterized. Here, we examine the outcomes of men with mHSPC with HRR alterations.

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Coronary artery aneurysms (CAA) remain an important complication of Kawasaki disease (KD), the most common form of pediatric acquired heart disease in developed countries. Potentially life-threatening CAA develop in 25% of untreated children and 5% of children treated with highdose intravenous immunoglobulin during the acute phase of the self-limited vasculitis. Noncoronary artery aneurysms (NCAA) in extraparenchymal, muscular arteries occur in a minority of patients with KD who also have CAA, yet little is understood about their formation and remodeling. We postulated that activation of the transforming growth factor-ß (TGF-ß) pathway in KD may influence formation and remodeling of aneurysms in iliac, femoral, and axillary arteries, the most common sites for NCAA. We studied a resected axillary artery from one adult and endarterectomy tissue from the femoral artery from a second adult, both with a history of CAA and NCAA following KD in infancy. Histology of the axillary artery aneurysm revealed destruction of the internal elastic lamina and recanalization of organized thrombus, while the endarterectomy specimen showed dense calcification and luminal myofibroblastic proliferation. Immunohistochemistry for molecules in the TGF-ß signaling pathway revealed increased expression of TGF-ß2, TGF-ß receptor 2, and phosphorylated SMAD3. These findings suggest ongoing tissue remodeling of the aneurysms decades after the acute injury and demonstrate the importance of the TGF-ß signaling pathway in this process.

No published data are available regarding infliximab use in Kawasaki disease patients with recent live virus vaccination. We investigated 38 acute Kawasaki disease patients who received infliximab within 90 days of receiving measles-mumps-rubella, varicella-zoster virus, or Rotavirus vaccines. There were no adverse events or serious infections, which suggests that infliximab use in acute Kawasaki disease patients with recent live viral vaccinations is safe.

The consequences of replacement of the symmetrically chelate ligands in [M(E2CNR2)3] (E = S, Se) complexes of potential 32 symmetry by analogous mixed S,Se unsymmetrical chelates are explored for both small (M = Co) and large (M = In) metal atoms, and R = primary (Et) and secondary (iPr) alkyl substituents by way of low‐temperature single crystal X‐ray studies of [(Co(SSeCNEt2)3] ([Co(Se2CNEt2)3] also determined as datum), and [In(SSeCNR2)3], R = Et, iPr. The structure of [(iPr2N·CS·Se)2] is also recorded.

Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.

Q‐Chem 2.0 is a new release of an electronic structure program package, capable of performing first principles calculations on the ground and excited states of molecules using both density functional theory and wave function‐based methods. A review of the technical features contained within Q‐Chem 2.0 is presented. This article contains brief descriptive discussions of the key physical features of all new algorithms and theoretical models, together with sample calculations that illustrate their performance. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1532–1548, 2000

Q-Chem 2.0 is a new release of an electronic structure program package, capable of performing first principles calculations on the ground and excited states of molecules using both density functional theory and wave function-based methods. A review of the technical features contained within Q-Chem 2.0 is presented. This article contains brief descriptive discussions of the key physical features of all new algorithms and theoretical models, together with sample calculations that illustrate their performance. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1532–1548, 2000

The computation of the Coulomb and exchange components J(u) and K(u), respectively, of the Hartree–Fock radial intracule density within the PRISM approach is discussed. Formulae are presented for the even-origin derivatives of these quantities and for the even-order moments of J(u). For molecular systems, we demonstrate that J(u) has, as expected, long-range nature comparable with the molecular extent but, in contrast, that K(u) is relatively short-range, with delocalisation effects providing additional structure and enhancing the range of the intracule.

Syntheses and room-temperature single-crystal X-ray structure determinations are recorded for the title compounds, [bpyH]+[(bpy)BiX4]-, X = Cl, Br, the chloride being obtained in a second acetonitrile- sesquisolvated form. [bpyH]+[(bpy)BiX4]-, X = Cl, Br, are isomorphous, monoclinic C2/c, a≈ 15·3, b≈ 9·6, c≈ 16·8 Å, β 109°, Z= 4, conventional Ron |F| being 0·056, 0·059 for No1456, 769 independent ‘observed’ (I> 3σ(I)) reflections respectively. [bpyH] [(bpy)BiCl4].1½MeCN is monoclinic, P21/m, a9·572(2), b34·521(8) c8·218(2) Å, β 102·13(2)°, Z= 4, R0·043 for No2635. All anionic species are mononuclear, the bismuth being quasi-octahedral. Bands in the far-infrared and Raman spectra due to the vibrations of the N2BiCl4core in [(bpy)BiCl4]-are assigned, and their relationship to the vibrations of [BiCl6]3-is discussed.

Syntheses and room-temperature single-crystal X-ray studies are recorded for a variety of salts of cations derived from protonated 2,2′-bipyridine and 1,10-phenanthroline (bpyH+and phenH+) with polyhalobismuthate(III) anions. ‘[(phenH)(phenH2)(H2O)2] [BiCl6]’ is triclinic, P-1, a9·791(1), b9·338(3), c8·311(3) Å, α 73·46(3), β 69·71(2), γ 86·36(2)°, Z= 1; conventional Ron |F| was 0·027 for No4852 independent ‘observed’ (I> 3σ(I)) reflections. [BiCl6]3-is closely octahedral, accompanied by an interesting protonation/hydrogen-bonding array among the other moieties. The latter comment applies also to ‘[(phenH2)(H2O)][BiCl5](∞|∞)’, monoclinic, P2/c, a8·388(1), b12·004(1), c17·146(3) Å, β 98·26(1)°, Z= 4, R0·047 for No2670, the anion array being a one-dimensional polymer with bridging chlorine atoms occupying cissites in the pseudo-octahedral coordination sphere of the bismuth. [bpyH2]4[Bi4Cl20] is monoclinic, P21/c, a14·228(4), b14·217(2), c16·254(4) Å, β 110·14(2)°, Z= 2, R0·045 for No2777; in the novel centrosymmetric tetramer, the four bismuth atoms are bridged into a square array by four linearly coordinated halogen atoms at the centres of the edges, a pair of these lying cisin the pseudo-octahedral coordination sphere of each bismuth. [bpyH]3[Bi2Cl9] is triclinic, P-1 a19·288(7), b14·251(3), c7·644(3) Å, α 75·02(2), β 80·15(3), γ 72·76(2)°, Z= 2, R0·072 for No3600, the two pseudo-octahedrally coordinated bismuth atoms being bridged by three chlorine atoms on a mutual octahedral face, [Cl3Bi(µ-Cl)3BiCl3]3-. [phenH] [BiCl4](∞|∞),H2O is triclinic, space group P-1, a12·119(7), b10·169(6), c7·247(4) Å, α 69·30(4), β 75·05(4), γ 77·92(5)°, Z= 2, R0·035 for No2348. The anion is a one-dimensional polymer, successive metal atoms being bridged by pairs of chlorine atoms lying cisin the pseudo-octahedral coordination sphere. [bpyH]4[Bi2I10] is monoclinic, P21/n, a13·426(4), b14·396(6), c14·539(5) Å, β 101·31(3)°, Z= 2, R0·11 for No1862; the anion is of the form [I4Bi(µ-I)2BiI4]4-with quasi-octahedral bismuth. [bpyH] [BiI4](∞|∞)is monoclinic, C2/c, a12·442(5), b18·41(2), c7·714(2) Å, β 92·80(3)°, Z= 4, R0·080 for No850, with a polymeric one-dimensional anion comparable to that in [phenH] [BiCl4](∞|∞),H2O. The structure of the 2,6-dimethylpyridinium salt of [BiCl6]3-is also recorded, as its acetonitrile solvate; triclinic, P-1, a15·025(2), b10·357(3), c9·964(1) Å, α 83·14(2), β 89·32(1), γ 86·61(2)°, Z= 2, R0·046 for No3601; there is also an isomorphous bromide, and also an isostoichiometric bromide modelled as monoclinic, Cm, a18·128(6), b10·348(2), c10·241(2) Å, β 121·31(3)°, Z= 2, R0·050 for No1379. Bands in the far-infrared and Raman spectra due to the v(BiCl) modes are assigned in [(phenH)(phenH2)(H2O)2] [BiCl6] and [bpyH2]4[Bi4Cl20], and are discussed in relation to the structures of the complexes.

Syntheses and room-temperature single-crystal X-ray determinations are recorded for a number of adducts of BiX3/N,N′-bidentate 1 : 2 stoichiometry (N,N′-bidentate = 2,2′-bipyridine (bpy) or 1,10-phenanthroline (phen)). BiX3/bpy (1 : 2), X = Br, I, are isomorphous, monoclinic, P21/c, a≈ 7·5, b≈ 31, c≈ 10·3 Å, β ≈ 113°, Z= 4; conventional Ron |F| were 0·058, 0·055 for No1744, 2068 independent ‘observed’ (I> 3σ(I)) reflections. BiCl3/phen (1 : 2) is monoclinic, P21/C, a9·675(3), b31·845(7), c7·756(2) Å, β 109·94(2), Z= 4, R0·071 for No2537, while BiBr3/phen (1 : 2), also monoclinic, P21/c, has a17·590(5), b8·812(2), c17·537(7) Å, β 117·58(3)°, Z= 4; R0·083 for No890. BiX3/phen (1 : 2).S, X/S= Br/MeCN, I/CH2Cl2, are isomorphous, orthorhombic, Pna21, a≈ 20·7, b≈ 14·2, c≈ 8·9 Å, Z= 4, R0·060, 0·046 for No1553, 2423 respectively. All complexes are mononuclear with seven-coordinate (N2)2BiX3bismuth environments. Bands in the far-infrared spectra due to the v(BiX) vibrations in [(phen)2BiCl3] and [(bpy)2BiX3] (X = Br, I) are assigned and discussed in relation to the structures of the complexes.

Room-temperature single-crystal X-ray studies are recorded for a number of adducts of BiX3and N,N′-bidentate ligand (2,2′-bipyridine (bpy) or 1,10-phenanthroline (phen)), devoid of coordinated solvent. BiBr3/bpy/MeCN (1 : 1 : 1) is triclinic P-1, a12·129(2), b9·955(4), c7·748(1) Å, α 73·14(2), β 77·34(1), γ 69·79(2)°, Z= 2; conventional Ron |F| was 0·036 for No2252 independent ‘observed’ (I> 3σ(I)) reflections. The phen analogue is isomorphous, a11·586(3), b10·839(6), c7·769(10) Å, α 73·70(7), β 76·67(7), γ 70·34(4)°, Z= 2, R0·042 for No800. BiI3/bpy (1 : 1) is triclinic, P-1, a11·742(4), b9·261(1), c8·261(3) Å, α 86·46(2), β 71·48(3), γ 67·25(2)°, Z= 2, R0·043 for No1164. All complexes are centrosymmetric binuclear [(N,N′-bidentate)X2Bi(µ-X)2BiX2(N,N′-bidentate)] with six-coordinate pseudo-octahedral bismuth(III). Attempts to produce a chloride analogue have resulted, in the case of N,N′-bidentate = bpy, in a novel adduct of BiCl3/bpy 1 : 1·5 stoichiometry, monoclinic, P21/c, a9·377(8), b17·699(5), c21·58(1) Å, β 107·82(6)°, Z= 8, R0·055 for No1804. The complex is [(bpy)2Cl2Bi(µ-Cl)BiCl3(bpy)], containing seven- and six-coordinate bismuth. Bands in the far-infrared spectra due to the v(BiX) vibrations in [(bpy)2Cl2Bi(µ-Cl)BiCl3(bpy)] and [(bpy)I2Bi(µ-I2)BiI2(bpy)] are assigned and discussed in relation to the structures of the complexes.

Syntheses and single-crystal room-temperature X-ray structure determinations are recorded for a number of adducts obtained by the crystallization of bismuth(III) halides with 2,2′-bipyridine (bpy) or 1,10- phenanthroline (phen) from dimethyl sulfoxide (dmso) solution. [(phen)BiX3(O-dmso)2].dmso, X = Cl, Br, are triclinic, P-1,a≈ 14·6, b≈ 9·7, c≈ 9·5 Å, α ≈ 96, β ≈ 96, γ ≈ 98°, Z= 2; conventional Ron | F| were 0·057, 0·037 for No5775, 4847 independent ‘observed’ (I> 3σ(I)) reflections respectively. The metal atom coordination environments are seven-coordinate pentagonal bipyramidal with axial halides and the two O-dmso ligands cisin the equatorial plane. BiI3/phen/dmso (1 : 1 : 1 ) is orthorhombic, Pmc21, a12·745(3), b9·697(3), c18·335(5) Å, Z= 4, R0·049 for No2012. The complex is ionic [(phen)BiI2(O-dmso)3]+[(phen)BiI4]-, the halide atoms being axial in a pentagonal bipyramidal array about the metal in the cation, with a quasi-octahedral coordination environment in the anion. With bpy, by contrast, BiI3/bpy/dmso (1 : 1 : 1) is obtained, orthorhombic, Pnma, a17·86(2), b12·87(1), c8·47(1) Å, Z= 4, R0·058 for No1194, a neutral mononuclear complex [(bpy)BiI3(O-dmso)] with a six-coordinate array about the metal, O-dmso transto an iodine atom. Bands in the far-infrared and Raman spectra due to the vibrations of the O2N2BiX3cores in [(phen)BiX3(O-dmso)2] (X = Cl, Br) are assigned, and discussed in relation to the structures of the complexes.