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11.
Jian Zhuang Julius M. Hastings Lester M. Corliss R. Bau Chiau-Yu Wei R. O. Moyer Jr. 《Journal of solid state chemistry》1981,40(3):352-360
Neutron diffraction data have been collected on a powdered sample of Sr2IrD5 over a range of temperatures. The compound, which is cubic at room temperature, has been found to exhibit a gradual transformation to a tetragonal phase in the temperature range 200-140 K. As a result of the transition, deuterium atoms which randomly occupy sixfold positions in the cubic phase, become tetragonally ordered. A small fraction of the cubic phase remained untransformed at 4.2 K. Both the cubic and tetragonal structures are consistent with square pyramidal IrD5 units with average Ir---D distances of 1.714 and 1.718 Å, respectively. Agreement factors, R1, for the two structural analyses are 3.44 and 4.94%. 相似文献
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Laser-ablated zinc and cadmium atoms were mixed uniformly with H2 and O2 in excess argon or neon and with O2 in pure hydrogen or deuterium during deposition at 8 or 4 K. UV irradiation excites metal atoms to insert into O2 producing OMO molecules (M = Zn, Cd), which react further with H2 to give the metal hydroxides M(OH)2 and HMOH. The M(OH)2 molecules were identified through O-H and M-O stretching modes with appropriate HD, D2, (16,18)O2, and (18)O2 isotopic shifts. The HMOH molecules were characterized by O-H, M-H, and M-O stretching modes and an M-O-H bending mode, which were particularly strong in pure H2/D2. Analogous Zn and Cd atom reactions with H2O2 in excess argon produced the same M(OH)2 absorptions. Density functional theory and MP2 calculations reproduce the IR spectra of these molecules. The bonding of Group 12 metal dihydroxides and comparison to Group 2 dihydroxides are discussed. Although the Group 12 dihydroxide O-H stretching frequencies are lower, calculated charges show that the Group 2 dihydroxide molecules are more ionic. 相似文献
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You X Zubarev DY Lester WA Frenklach M 《The journal of physical chemistry. A》2011,115(49):14184-14190
The energetics and kinetics of the thermal decomposition of pentacene oxyradicals were studied using a combination of ab initio electronic structure theory and energy-transfer master equation modeling. The rate coefficients of pentacene oxyradical decomposition were computed for the range of 1500-2500 K and 0.01-10 atm and found to be both temperature and pressure dependent. The computational results reveal that oxyradicals with oxygen attached to the inner rings are kinetically more stable than those with oxygen attached to the outer rings. The latter decompose to produce CO at rates comparable to those of phenoxy radical, while CO is unlikely to be produced from oxyradicals with oxygen bonded to the inner rings. 相似文献
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Liang B Andrews L Li J Bursten BE 《Chemistry (Weinheim an der Bergstrasse, Germany)》2003,9(19):4781-4788
Laser-ablated U atoms co-deposited with CO in excess neon produce the novel CUO molecule, which forms distinct Ng complexes (Ng=Ar, Kr, Xe) with the heavier noble gases. The CUO(Ng) complexes are identified through CO isotopic and Ng reagent substitution and comparison to results of DFT frequency calculations. The U[bond]C and U[bond]O stretching frequencies of CUO(Ng) complexes are slightly red-shifted from neon matrix (1)Sigma(+) CUO values, which indicates a (1)A' ground state for the CUO(Ng) complexes. The CUO(Ng)(2) complexes in excess neon are likewise singlet molecules. However, the CUO(Ng)(3) and CUO(Ng)(4) complexes exhibit very different stretching frequencies and isotopic behaviors that are similar to those of CUO(Ar)(n) in a pure argon matrix, which has a (3)A" ground state based on DFT vibrational frequency calculations. This work suggests a coordination sphere model in which CUO in solid neon is initially solvated by four or more Ne atoms. Up to four heavier Ng atoms successively displace the Ne atoms leading ultimately to CUO(Ng)(4) complexes. The major changes in the CUO stretching frequencies from CUO(Ng)(2) to CUO(Ng)(3) provides evidence for the crossover from a singlet ground state to a triplet ground state. 相似文献
16.
Summary A method has been developed for the direct spectrophotometric determination of gold by using the wine coloured complex formed in the interaction of gold with the Woods reagent. The colour reaction follows Beer's law and is stable. The method is sensitive, reproducible and accurate. Of the several anions and cations studied, only a few interfered seriously in the determination of gold. However, the ones that do interfere seriously can be separated by conventional methods. The mole ratio curve for the gold-Woods reagent system shows definite evidence that a 1 to 1 interaction product is produced in the reaction. As the mole ratio of the Woods reagent to gold was varied from 15 to 101, absorbance measurements indicated that reaction products lower or higher than 1 to 1 mole ratio are not formed.
Zusammenfassung Es wird eine Methode zur direkten spektrophotometrischen Goldbestimmung beschrieben, die auf der Bildung des weinrot gefärbten Komplexes mit Woods' Reagens beruht. Die Färbung ist beständig und befolgt das Beersche Gesetz. Das Verfahren ist empfindlich und liefert reproduzierbare und genaue Ergebnisse. Die wenigen Ionen, die beträchtliche Störungen verursachen, können nach üblichen Methoden abgetrennt werden. Es wurde festgestellt, daß das Molverhältnis Au: Reagens in dem gebildeten Komplex 11 beträgt.相似文献
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Laser ablated V, Nb, and Ta atoms react with molecular hydrogen in excess neon at 4 K to give vanadium, niobium, and tantalum dihydrides that further react with H(2) to form VH(2)(H(2)), NbH(4), and TaH(4). The reaction products are identified by deuterium and deuterium hydride isotopic substitution. DFT and CCSD theoretical calculations are used to predict energies, geometries, and vibrational frequencies for these novel metal hydrides complex and molecules. The vanadium dihydride hydrogen complex, VH(2)(H(2)), is identified, while the niobium and tantalum tetrahydrides, NbH(4) and TaH(4,) with D(2d) symmetry structures are confirmed. Reactions of group 5 metal atoms with H(2) condensing in solid hydrogen gave VH(2)(H(2)) and the higher tetrahydride-hydrogen complexes NbH(4)(H(2))(4) and TaH(4)(H(2))(4). 相似文献