Parent Atoms Research Articles

Crystal structure of cis-diiodidobis(quinoline-κN)platinum(II), C18H14I2N2Pt

Abstract C18H14I2N2Pt, monoclinic, C2/c (no. 15), a = 18.803(1) Å, b = 9.1761(5) Å, c = 11.6537(7) Å, β = 112.260(1)°, V = 1860.9 Å3, Z = 4, Rgt(F) = 0.0307, wRref(F2) = 0.0685, T = 200 K.

Optimization of Quantum Trajectories Driven by Strong-Field Waveforms

Lasers can be used to steer an electron, yielding extreme-ultraviolet light pulses when the accelerated electron recollides with its parent atom. Researchers have enhanced the flux of the extreme-ultraviolet pulses by a factor of 100, enabling the study of extremely fast (subfemtosecond) electron dynamics.

Crystal structure of 6-(4-chlorophenoxy)-1-methylindoline-2,3-dione, C15H10CINO3

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Crystal structure of chloro-(5,10,15,20-tetraphenylporphyrinato)-manganese, C44H28ClMnN4

Abstract C44H28ClMnN4, monoclinic, P21/c (no. 14), a = 12.3044(6) Å, b = 21.688(1) Å, c = 17.0016(8) Å, β = 123.536(3)°, V = 3781.9 Å3, Z = 4, Rgt(F) = 0.0645, wRref(F2) = 0.0939, T = 293 K

Crystal structure of bis-{1-[1-(3-aminopentylimino)ethyl]naphthalen-2- olato}nickel(II), [Ni(C17H21N2O)2], C34H42N4NiO2

C34H42N4NiO2, monoclinic, P21/n (no. 14), a = 9.426(2) Å, b = 15.610(3) Å, c = 10.018(2) Å, β = 92.115(2)°, V = 1473.0 Å3, Z = 2, Rgt(F) = 0.0699, wRref(F2) = 0.1333, T = 298 K.

Crystal structure of N´-(3-hydroxybenzylidene)-4-dimethylamino benzohydrazide, C16H17N3O2

C16H17N3O2, monoclinic, P21/n (no. 14), a = 10.825(3) Å, b = 8.916(2) Å, c = 15.310(2) Å, β = 106.291(2)°, V = 1418.3 Å3, Z = 4, Rgt(F) = 0.0473, wRref(F2) = 0.1344, T = 298 K.

Crystal structure of N´-(2-methoxynaphthylidene)-4-dimethylamino benzohydrazide, C21H21N3O2

C21H21N3O3, monoclinic, P21/c (no. 14), a = 5.0165(5) Å, b = 13.148(1) Å, c = 26.705(2) Å, β = 90.198(1)°, V = 1761.4 Å3, Z = 4, Rgt(F) = 0.0656, wRref(F2) = 0.1768, T = 298 K.

Impact of ultrafast electronic damage in single-particle x-ray imaging experiments

In single-particle coherent x-ray diffraction imaging experiments, performed at x-ray free-electron lasers (XFELs), samples are exposed to intense x-ray pulses to obtain single-shot diffraction patterns. The high intensity induces electronic dynamics on the femtosecond time scale in the system, which can reduce the contrast of the obtained diffraction patterns and adds an isotropic background. We quantify the degradation of the diffraction pattern from ultrafast electronic damage by performing simulations on a biological sample exposed to x-ray pulses with different parameters. We find that the contrast is substantially reduced and the background is considerably strong only if almost all electrons are removed from their parent atoms. This happens at fluences of at least one order of magnitude larger than provided at currently available XFEL sources.

Crystal structure of N’-(3-bromo-2-hydroxybenzylidene)-4-methylbenzohydrazide methanol solvate, C16H17BrN2O3

C 16 H 17 BrN2O3 ,t riclinic,P1 (no. 2),a =7 .338(2) A, b =9 .210(2) A, c =1 2.718(2) A, 5 =9 7.981(2)°, 4 =9 9.889(2)°,3 =1 00.486(2)°,V =8 19.7 A 3 , Z =2 , Rgt(F) =0 .0427, wRref(F 2 ) =0 .1084, T =2 98 K. Source of material Th et itle compound was synthesized by the reaction of 3-bromo2-hydroxybenzaldehyde (1 mmol, 0.20 g) with 4-methylbenzohydrazide (1 mmol, 0.15 g) in absolute methanol (30 ml )a t ambient condition. Colourless needle-shaped single crystals were obtained by slow evaporation of the solution at room temperature afte rs everal days. Experimental details Th ea mide Ha to mw as locate di nad ifferenc em ap an dw as refined isotropically, with N–H =0 .90(1) A. Th er emaining Ha tom sw ere positioned geometrically and allowed to ride on their parent atoms, with C–H =0 .93 Af or aromatic and CH and 0.96 A for CH3 atoms, and with O–H =0 .82 A. The Uiso values were constrained to be 1.5Ueq of the carrier atom for methyl and hydroxyl Ha toms and 1.2Ueq for the remaining Ha toms. Ar otating group model was used for the methyl groups.

A Large Electrodeless Plasma Reactor as a Source of Radicals

Low-pressure plasma created in gases of two- or multiatom molecules is often used for dissociation of molecules to parent atoms. The dissociation fraction depends on the type of discharge, the discharge power and coupling, the properties of the discharge reactor, and the pumping speed. Large quantities of atoms are produced in large reactors providing poor loss due to heterogeneous surface recombination. The best results are obtained in electrodeless radio-frequency discharges created in glass discharge systems. An example of such a system is presented in this paper.

Neutrinoless double-beta decay and double-electron capture

The fundamental importance of searching for neutrinoless double-beta decay is widely recognized. Observation of the decay would tell us that the total lepton number is not conserved and that, consequently, neutrinos are massive Majorana fermions. The same statement could be made in the case of observing neutrinoless double-electron capture. We address the question of the sensitivity of the 0 ν ε ε decay to the effective mass of the Majorana neutrino. According to our estimates, in the case of 152Gd and 164Er the sensitivity can be comparable to the favored 0 ν β β decays of nuclei. The main uncertainty in the prediction of half-lives of the 0 ν ε ε decay stems from the lack of sufficient precision in measuring the mass difference between the parent and daughter atoms. More accurate measurements can be accomplished using the modern high-precision ion traps.

Crystal structure of 4,4'-bipyridinium 5-chlorosalicylate, [C10H9N2][C7H4ClO3

C17H13ClN2O3, orthorhombic, Pna21 (no. 33), a = 16.939(4) A, b = 22.884(5) A, c = 3.8661(9) A, V = 1498.6 A, Z = 4, Rgt(F) = 0.040, wRref(F) = 0.094, T = 296 K. Source of material The pH value of a mixture of 4,4'-bipyridine (0.5 mmol) and 5chlorosalicylic acid (0.5mmol) in 8mLdistilledwater and 16mL ethanol was adjusted to be between 6 and 7 by the addition of sodium hydroxide. The resultant solution was refluxed for 4 hours.Yellowcrystals formed after 6 days at room temperature. Experimental details Hydrogen atoms were positioned geometrically and allowed to ride on their parent atoms with d(C—H) = 0.93 A, d(N—H) = 0.86 A and Uiso(H) = 1.2 Ueq(C,N). The hydrogen atom of hydroxy group was found in the difference Fourier map and refined freely. Discussion The crystal structure of the title compound is built up from a 4,4'bipyridinium cation and a 5-chlorosalicylate anion (figure, top). All the bond lengths and bond angles are in the normal ranges. There are intraand intermolecular hydrogen bonds in the title crystal structure: N2–H2B···O1 (d(N2–H2B···O1) = 2.511(3) A, ∠N2–H2B···O1=173.5°) andO3–H3B···O2 (d(O3–H3B···O2) = 2.536(3)A,∠O3–H3B···O2 = 154°). The crystal structure is further stabilized by *-* interactions between the 4,4'-bipyridinium and 5-chlorosalicylate, with a centroid-centroid distance between neighbouring aromatic rings of 3.8661(9) A (figure, bottom). Z. Kristallogr. NCS 226 (2011) 105-106 / DOI 10.1524/ncrs.2011.0049 105 © by Oldenbourg Wissenschaftsverlag, Munchen Crystal: yellow block, size 0.16 × 0.21 × 0.28 mm Wavelength: Mo K( radiation (0.71073 A) +: 2.72 cm−1 Diffractometer, scan mode: Bruker APEX-II CCD, /$ 2)max: 52° N(hkl)measured, N(hkl)unique: 7972, 2940 Criterion for Iobs, N(hkl)gt: Iobs > 2 &(Iobs), 2218 N(param)refined: 213 Programs: SHELXS-97, SHELXL-97 [1] Table 1. Data collection and handling. H(2A) 4a 0.3032 0.3734 0.5353 0.049 H(3A) 4a 0.4642 0.4748 0.0796 0.061 H(4A) 4a 0.3672 0.5402 −0.0748 0.062 H(8A) 4a 0.6884 0.1944 1.2187 0.083 H(9A) 4a 0.8148 0.2212 1.0991 0.068 H(11A) 4a 0.7353 0.3816 0.9025 0.065 H(12A) 4a 0.6109 0.3484 1.0219 0.082 H(14A) 4a 0.9128 0.2496 0.7115 0.055 H(15A) 4a 1.0373 0.2826 0.5885 0.060 H(16A) 4a 0.8607 0.4083 1.0829 0.049 H(17A) 4a 0.9865 0.4371 0.9551 0.057 H(2B) 4a 1.0687 0.3743 0.7096 0.059 H(3B) 4a 0.178(1) 0.518(1) 0.090(8) 0.07(1) Table 2. Atomic coordinates and displacement parameters (in A). Atom Site x y z Uiso

Crystal structure of bis(acridinium)tetrachloromanganate(II), [(C13H10N)2][MnCl4

C26H20Cl4MnN2, monoclinic, C2/c (no. 15), a = 12.838(1) A, b = 10.2435(9) A, c = 18.730(2) A, / = 92.553(2)°, V = 2460.8 A, Z = 4, Rgt(F) = 0.055, wRref(F ) = 0.139, T = 200 K. Source of material The title compound was unexpectedly obtained as a byproduct from the reaction of MnCl2 $ 4H2O (0.1982 g, 1.001 mmol) with acridine (0.3538 g, 1.974 mmol) and pyridine-2-carboxylic acid (0.2464 g, 2.001mmol) in EtOH (20ml). After reflux of the reaction mixture for 3 h, the formed white and yellow precipitates were separated by filtration, washedwith EtOH and ether, to give the main product as a white powder (0.2321 g). The yellow byproduct (0.0672 g) was obtained from the mixture of filtrate and washing solution by recrystallizing at -85 °C. Crystals suitable for X-ray diffraction analysis were obtained by slow evaporation from a CH3NO2 solution of the byproduct. Experimental details Hydrogen atoms were positioned geometrically and allowed to ride on their parent atoms with d(C—H) = 0.95 A, d(N—H) = 0.88 A andUiso(H) = 1.2Ueq(C,N). The highest peak (0.51 e A ) and the deepest hole (–0.55 e A) in the difference Fourier map are located 1.13A and 1.76A from the atomsCl1 andCl2, respectively.

Crystal structure of (acridine)dichloro(dimethyl sulfoxide-)S)- palladium(II)—dimethyl sulfoxide (1:2), PdCl2(C13H9N)(C2H6SO) · 2C2H6SO

C19H27Cl2NO3PdS3 ,t riclinic, P1 (no. 2), a =9 .6245(6) A, b =1 0.9445(6) A, c =1 2.7679(7) A, 0 =1 01.015(1)°, / =1 11.510(1)°, . =9 3.545(1)°, V =1 215.3 A 3 , Z =2 , Rgt(F) =0 .046, wRref(F 2 ) =0 .107, T =2 00 K. Source of material To as olution of Na2PdCl4 (0.201 4g ,0 .685 mmol) in H2 O( 20 ml) was added acridine (acr, 0.2561 g, 1.429 mmol), and the mixture wa sr efluxe df or 7h .T he precipitate was then separated by filtration ,w ashe dw it ha cetone an dp entane ,a nd drie da t5 0° C, to give ay ello wp owde r( 0.3369 g) .C rystals suitable for X-ray diffraction analysis were obtained by slow evaporation from ad imethyl sulfoxide (DMSO) solution at 90 °C. Experimental details Hydrogen atom sw ere positioned geometrically and allowed to ride on their parent atom sw ith d(C—H) =0 .95 A( CH) or 0.98 A (CH3 )a nd Uiso(H) =1 .2 Ueq(C) or 1.5 Ueq(Cmethyl). The highest peak (0.87 eA –3 )a nd the deepest hole (–0.83 eA –3 )i nt he difference Fourier map are located 1.11 Aa nd 0.83 Af rom the Pd1 atom ,r espectively. Discussion

Crystal structure of 3,4-dihydroxy-1,5-dimethyl-2-phenylpyrazolium chloride, [C11H13N2O2]Cl

C11H13ClN2O2 ,t riclinic, P1 (no. 2), a =7 .150(5) A, b =8 .380(2) A, c =1 0.586(2) A, + =7 1.80(2)°, * =8 4.05(5)°, & =8 7.47(5)°, V =5 99.3 A 3 , Z =2 , Rgt(F) =0 .049, wRref(F 2 ) =0 .176, T =2 93 K. Source of material The title compound was obtained by dissolving 4-hydroxyantipyrine (0.408 g, 0.002 mole) in acetonitrile (10 ml) and then adding carefully of titanium tetrachloride (0.39 g, 0.002 mole) under nitrogen. Aw eek later white crystals appear from the acetonitrile solution. TiCl4 catalyzes the reaction. As uitable crystal was taken for X-ray diffraction studies. Experimental details The two Ha toms involved in hydrogen bonding (H1 and H2) were first located from ad ifference Fourier map and then refined isotropically. Other Ha toms were positioned geometrically and treated as riding on their parent atoms with d(C—H) =0 .96 A (CH3 )a nd Uiso(H) =1 .5 Ueq(C) or d(C—H) =0 .93 A (aromatic) and Uiso(H) =1 .2 Ueq(C). The attempts at recrystallization of the compound did not improve crystals quality, which explains the relatively large residual values. Discussion

Crystal structure of bis(homophthalato)-bis[2,2′-(1,2-ethanediyl)bis(1H-benzimidazole)]dicadmium(II), Cd2(C9H6O4)2(C16H14N4)2

C50H40Cd2N8O8 ,t riclinic, P1 (no. 2), a =1 0.429(5) A, b =1 0.756(5) A, c =1 1.322(5) A, + =7 1.379(5)°, * =7 0.437(5)°, & =8 8.038(5)°, V =1 130.3 A 3 , Z =1 , Rgt(F) =0 .031, wRref(F 2 ) =0 .077, T =2 93 K. Source of material Am ixture of Cd(CH3COO)2 (69.1 mg, 0.3 mmol), 2,2'-(1,2ethanediyl)bis(1H-benzimidazole) (78.7 mg, 0.3 mmol), 2carboxymethylbenzoic acid (54.0 mg, 0.3 mmol), NaOH (24.0 mg, 0.6 mmol), and H2 O( 14 mL) was sealed in a2 5m L Teflon-lined stainless steel container, which was heated at 423 K for 72 ha nd then cooled down to room temperature at ar ate of 5K /h. Hereafter, some colourless needle-like crystals were obtained with yield of 42 %. Experimental details Ha toms were placed in geometrically idealized positions and allowed to ride on their parent atoms, with d(C—H) =0 .93 A (aromatic), d(C—H) =0 .97 A (acyclic) with Uiso(H) =1 .2 or 1.5 Ueq(C). The hydrogen atoms bound to nitrogen atoms were found in the difference Fourier map and refined.

Two-electron tin centers formed in chalcogenide glasses as a result of nuclear transformations

The 119mSn impurity atoms formed as a result of the radioactive transformation of the 119mmSn parent atoms in the structure of glasses in the As-S and As-Se systems and the As2Te3 glass are involved in the glass composition in the form of Sn4+ ions. The 119mSn impurity atoms formed after the radioactive decay of the 119Sb atoms in the structure of glasses in the As-S and As-Se systems are located in the arsenic sites and play the role of two-electron centers with a negative correlation energy. For the As2Te3 glass, the 119mSn atoms formed in a similar manner are electrically inactive. The larger part of the 119mSn daughter atoms, which are formed after the radioactive decay of the 119mTe parent atoms in glasses of the As-S and As-Se systems and in the As2Te3 glass, are located in the chalcogen sites and are electrically inactive. The significant recoil energy of the daughter atoms in the case of decay of the 119mTe atoms leads to the appearance of displaced 119mSn atoms.

UltralowQvalues for neutrino mass measurements

We investigate weak nuclear decays with extremely small kinetic energy release (Q value) and thus extremely good sensitivity to the absolute neutrino mass scale. In particular, we consider decays into excited daughter states, and we show that partial ionization of the parent atom can help to tune Q values to << 1 keV. We discuss several candidate isotopes undergoing beta+, beta-, bound state beta, or electron capture decay, and come to the conclusion that a neutrino mass measurement using low-Q decays might only be feasible if no ionization is required, and if future improvements in isotope production technology, nuclear mass spectroscopy, and atomic structure calculations are possible. Experiments using ions, however, are extremely challenging due to the large number of ions that must be stored. New precision data on nuclear excitation levels could help to identify further isotopes with low-Q decay modes and possibly less challenging requirements.

Two-state model of excess electron relaxation and geminate recombination in water and aqueous solutions

After photo-induced ionization a free electron suffers a quick conversion to a solvated state, and then can recombine with the parent atom or ion. However, high mobility and reactivity of a free electron can allow the electron to delocalize and recombine in the free state. The theory of two channel processes of geminate electron recombination is developed here for the general type of the Markovian motion of reactants. A contact model is used for analytical solution of the problem of geminate recombination of neutral and charged reactants. The theory is applied to the experiment of three-pulse generation of excess electrons in water.

Crystal structure of 3-(furan-2-yl)-5-(4-phenylphenyl)-1H-pyrazole — methanol (1:1), C19H14N2O · CH3OH

C20H18N2O2 ,t riclinic, P1 (no. 2), a =1 0.362(2) A, b =1 3.023(2) A, c =1 3.641(2) A, + =7 4.455(3)°, ) =7 0.384(3)°, & =7 9.281(3)°, V =1 661.0 A 3 , Z =4 , Rgt(F) =0 .068, wRref(F 2 ) =0 .162, T =2 98 K. Source of material Hydrazine monohydrate (3 ml) in ethanol (10 ml) was added dropwise to ar efluxing ethanol solution (30 ml) of the 1-(furan-2yl)-3-(4-phenylphenyl)propane-1,3-dione (2.90.g). The solution was refluxed for 3ha nd solvents were removed by evaporation. The residual solid was recrystallized from dillute ethanol solution to give the title compound (yield 2.12 g, 74 %). Crystals suitable for X-ray diffraction were grown by slow evaporation of the CH2Cl2/MeOH (1:2, v/v )s olutions at room temperature. Experimental details Ha toms were placed in geometrically idealized positions and constrained to ride on their parent atoms, with d(C—H) of 0.93 to 0.97 A,a nd with Uiso(H) =1 .2 Ueq(C). All Ha toms on Na toms were found in difference Fourier and refined with Uiso(H) =1 .2 Ueq(N). No additional disordered solvent molecules were found applying PLATON procedure. The high residual values are caused by the poor quality of the selected crystal. Discussion