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71.
Enrique Colacio Jose Manuel Dominguez Vera Jose Maria Moreno Jose Ruiz Markku R. Sundberg 《Transition Metal Chemistry》1992,17(5):397-400
Two new imidazolate-bridged dinuclear CuII complexes, Na[Cu2(L1)2(im)] and K[Cu2(L2)2(im)] (where H2L1=6-amino-1,3-dimethyl-5(2-carboxyphenyl)azouracil and H2L2=1,3-dimethyl-5(2-carboxyphenyl)azobarbituric acid) have been prepared and characterized by magnetic susceptibility and spectroscopic
measurements. Both compounds exhibit the expected antiferromagnetic behaviour with 2J=−54.8 and −30.4 cm−1, respectively. Because of the lack of suitable crystals for single crystal X-ray analysis, we have calculated the lowest
energy structures using a program based on the MMX force field. On the basis of the results, the magnitude of the magnetic
interaction is discussed.
TMC 2623 相似文献
72.
Khriachtchev L Lignell A Tanskanen H Lundell J Kiljunen H Räsänen M 《The journal of physical chemistry. A》2006,110(42):11876-11885
A computational and experimental matrix isolation study of insertion of noble gas atoms into cyanoacetylene (HCCCN) is presented. Twelve novel noble gas insertion compounds are found to be kinetically stable at the MP2 level of theory, including four molecules with argon. The first group of the computationally studied molecules belongs to noble gas hydrides (HNgCCCN and HNgCCNC), and we found their stability for Ng = Ar, Kr, and Xe. The HNgCCCN compounds with Kr and Xe have similar stability to that of previously reported HKrCN and HXeCN. The HArCCCN molecule seems to have a weaker H-Ar bond than in the previously identified HArF molecule. The HNgCCNC molecules are less stable than the HNgCCCN isomers for all noble gas atoms. The second group of the computational insertion compounds, HCCNgCN and HCCNgNC, are of a different type, and they also are kinetically stable for Ng = Ar, Kr, and Xe. Our photolysis and annealing experiments with low-temperature cyanoacetylene/Ng (Ng = Ar, Kr, and Xe) matrixes evidence the formation of two noble gas hydrides for Ng = Kr and Xe, with the strongest IR absorption bands at 1492.1 and 1624.5 cm(-1), and two additional absorption modes for each species are found. The computational spectra of HKrCCCN and HXeCCCN fit most closely the experimental data, which is the basis for our assignment. The obtained species absorb at quite similar frequencies as the known HKrCN and HXeCN molecules, which is in agreement with the theoretical predictions. No strong candidates for an Ar compound are observed in the IR absorption spectra. As an important side product of this work, the data obtained in long-term decay of KrHKr+ cations suggest a tentative assignment for the CCCN radical. 相似文献
73.
We shall show how the nilpotency class of a finite loop Q is determined by the properties of a nilpotent inner mapping group. We also show that a classical result by Baer on the structure
of abelian finite capable groups holds for Moufang loops of odd order. 相似文献
74.
Kiviniemi T Pettersson M Khriachtchev L Räsänen M Runeberg N 《The Journal of chemical physics》2004,121(4):1839-1848
IR spectroscopy, laser induced fluorescence (LIF), and thermoluminescence (TL) measurements have been combined to monitor trapping, thermal mobility, and reactions of oxygen atoms in solid xenon. HXeO and O(3) have been used as IR active species that probe the reactions of oxygen atoms. N(2)O and H(2)O have been used as precursors for oxygen atoms by photolysis at 193 nm. Upon annealing of matrices after photolysis, ozone forms at two different temperatures: at 18-24 K from close O ...O(2) pairs and at approximately 27 K due to global mobility of oxygen atoms. HXeO forms at approximately 30 K reliably at higher temperature than ozone. Both LIF and TL show activation of oxygen atoms around 30 K. Irradiation at 240 nm after the photolysis at 193 nm depletes the oxygen atom emission at 750 nm and reduces the amount of HXeO generated in subsequent annealing. Part of the 750 nm emission can be regenerated by 266 nm and this process increases the yield of HXeO in annealing as well. Thus, we connect oxygen atoms emitting at 750 nm with annealing-induced formation of HXeO radicals. Ab initio calculations at the CCSD(T)/cc-pV5Z level show that XeO (1(1)Sigma(+)) is much more deeply bound [D(e) = 1.62 eV for XeO --> Xe+O((1)D)] than previous calculations have predicted. Taking into account the interactions with the medium in an approximate way, it is estimated that XeO (1(1)Sigma(+)) has a similar energy in solid xenon as compared with interstitially trapped O((3)P) suggesting that both possibly coexist in a low temperature solid. Taking into account the computational results and the behavior of HXeO and O(3) in annealing and irradiations, it is suggested that HXeO may be formed from singlet oxygen atoms which are trapped in a solid as XeO (1(1)Sigma(+)). 相似文献
75.
Jarkko Ihanus Eric Lambers Paul H. Holloway Mikko Ritala Markku Leskel 《Journal of Crystal Growth》2004,260(3-4):440-446
SrS1−xSex and ZnS1−xSex thin films were deposited by the atomic layer deposition (ALD) technique using elemental selenium as the Se source, thus avoiding use of H2Se or organometallic selenium compounds. X-ray diffraction (XRD) analysis showed that the films were solid solutions and X-ray photoelectron spectroscopy (XPS) data showed that the surface of both ZnS1−xSex and SrS1−xSex were covered with an oxide and carbon-containing contaminants from exposure to air. The oxidation of SrS1−xSex extended into the film and peak shifts from sulfate were found on the surface. Luminance measurements showed that emission intensity of the ZnS1−xSex:Mn alternating current thin film electroluminescent (ACTFEL) devices at fixed voltage was almost the same as that of the ZnS:Mn device, while emission intensity of the SrS1−xSex:Ce devices decreased markedly as compared to the SrS:Ce device. Emission colors of the devices were altered only slightly due to selenium addition. 相似文献
76.
Erkki Aitola Arto Puranen Harri Setl Sami Lipponen Markku Leskel Timo Repo 《Journal of polymer science. Part A, Polymer chemistry》2006,44(22):6569-6574
Vinylcyclohexane (VCH) was copolymerized with ethene and propene using methylaluminoxane‐activated metallocene catalysts. The catalyst precursor for the ethene copolymerization was rac‐ethylenebis(indenyl)ZrCl2 ( 1 ). Propene copolymerizations were further studied with Cs‐symmetric isopropylidene(cyclopentadienyl)(fluorenyl)ZrCl2 ( 2 ), C1‐symmetric ethylene(1‐indenyl‐2‐phenyl‐2‐fluorenyl)ZrCl2 ( 3 ), and “meso”‐dimethylsilyl[3‐benzylindenyl)(2‐methylbenz[e]indenyl)]ZrCl2 ( 4 ). Catalyst 1 produced a random ethene–VCH copolymer with very high activity and moderate VCH incorporation. The highest comonomer content in the copolymer was 3.5 mol %. Catalysts 1 and 4 produced poly(propene‐co‐vinylcyclohexane) with moderate to good activities [up to 4900 and 15,400 kg of polymer/(mol of catalyst × h) for 1 and 4 , respectively] under similar reaction conditions but with fairly low comonomer contents (up to 1.0 and 2.0% for 1 and 4 , respectively). Catalysts 2 and 3 , both bearing a fluorenyl moiety, gave propene–VCH copolymers with only negligible amounts of the comonomer. The homopolymerization of VCH was performed with 1 as a reference, and low‐molar‐mass isotactic polyvinylcyclohexane with a low activity was obtained. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 6569–6574, 2006 相似文献
77.
Markku Niemenmaa 《Monatshefte für Mathematik》1986,101(3):183-191
We say that a near-ring (N,+,·) has an almost trivial multiplication (ATM) if the product of two elements belongs to the intersection of the additive cyclic groups generated by these two elements. We show that every finite near-ring with ATM can be decomposed to a direct sum where the summands are either near-rings defined on cyclic groups or near-rings whose minimal ideals are zero near-rings. Finally, we show how to construct these summands on cyclic groups. 相似文献
78.
Maçôas EM Khriachtchev L Pettersson M Fausto R Räsänen M 《The journal of physical chemistry. A》2005,109(16):3617-3625
The conformational system of propionic acid (CH3CH2COOH) is studied in solid argon. It is predicted by the ab initio calculations that this molecule has four stable conformers. These four structures are denoted Tt, Tg+/-, Ct, and Cg+/-, and they differ by the arrangement around the C-O and Calpha-C bonds. The ground-state Tt conformer is the only form present at 8 K after deposition of an argon matrix containing propionic acid. For the CH3CH2COOH and CH3CH2COOD isotopologues, narrow-band excitation of the first hydroxyl stretching overtone of the conformational ground state promotes the Calpha-C and C-O internal rotations producing the Tg+/- and Ct conformers, respectively. A subsequent vibrational excitation of the produced Tg+/- form induces its conversion to the Cg+/- conformer by rotation around the C-O bond. In the dark, all of the produced conformers decay to the conformational ground state at different rates. The decay kinetics and its temperature dependence allow the identification of the conformers by IR absorption spectroscopy, which is supported by ab initio calculations of their vibrational spectra. For the CH3CH2COOD isotopologue, the excitation of molecules isolated in different matrix sites results in site-dependent photoisomerization rates for the Calpha-C and C-O internal rotations, which also confirm the identification of the photoproducts. 相似文献
79.
The HArF molecule can occupy in solid Ar thermally unstable and stable configurations, and their microscopic structure is not understood at the moment. We present additional experimental results on the formation of two HArF configurations and analyze them with emphasis on possible reactions of the unstable configuration with matrix vacancies to form the stable configuration. We conclude that the existing computational scenarios do not describe fully the present experimental data. In order to explain qualitatively the experimental results, two tentative models are discussed. The first model is based on local mobility of matrix vacancies produced during photolysis and the second model considers isomerization of the HArF at Arn supermolecule. More importantly, the present results constitute the experimental basis for future theoretical studies. 相似文献
80.
Colacio E Lloret F Kivekäs R Ruiz J Suárez-Varela J Sundberg MR 《Chemical communications (Cambridge, England)》2002,(6):592-593
A 2D grid-shaped cyanide-bridged Co(II)-Au(I) bimetallic coordination polymer, [Co(DMF)2(Au(CN)2)2], has been prepared from the [Au(CN)2]- building block; sheets associate pair-wise by aurophilic interactions and the compound exhibits zeolite-like properties. 相似文献