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1.
Solveig Linko 《Accreditation and quality assurance》2002,7(2):55-59
Internal audits inherently effect quality improvement, and concrete results can be expected by careful planning. As audits
should improve the quality system in situ, the development of audits should not be neglected. ISO/IEC 17025 describes the
objectives of internal audits and management reviews in more detail compared to the former standards EN 45001 and ISO/IEC
Guide 25, although the main features are unchanged. This addresses continuous surveillance of the current practice. A brief
questionnaire on vertical audits was distributed to 74 of 120 employees at a Finnish private medical laboratory, Medix Laboratories
Ltd. A positive feed-back was received from the current management of audits. However, the study revealed that continuous
supervision of audits is needed. Many employees were not willing to perform audits if they had no previous experience. Additionally,
audits performed at the workbench were not considered as the best possible for fruitful discussions.
Received: 20 February 2001 Accepted: 30 November 2001 相似文献
2.
Alpha-substituent effects on inversion barriers and NMR chemical shifts have been studied on a set of silyl anions, [X(3-n)Y(n)Si](-) (X, Y=H, CH(3), and SiH(3)). The MP2/6-31+G* optimized structures show a pattern of increasing inversion barriers with augmenting numbers of methyl substituents. The highest barrier of 48.5 kcalmol(-1) is obtained for the (CH(3))(3)Si(-) ion. The silyl group displays the opposite effect by decreasing the inversion barrier to a minimum of 16.3 kcalmol(-1) in (SiH(3))(3)Si(-). The influence of counterions on these barriers is probed by addition of a lithium or potassium cation. In most cases, a decrease of the energy barriers with respect to the bare anions is observed. The (29)Si NMR chemical shifts calculated at the IGLO-DFT and GIAO-MP2 level of theory are also analyzed in view of the substituents and counterions. 相似文献
3.
Thomas Garoff Solveig JohanssonKari Pesonen Päivi WaldvogelDaniel Lindgren 《European Polymer Journal》2002,38(1):121-132
In this study we prepared seven different Ziegler-Natta catalysts and polymerised them at different hydrogen concentrations in order to investigate their kinetic behaviour during polymerisation. The objective was to see whether the results corresponded to what could be expected on the basis of Kissin's β-agostic deactivation theory. According to this theory, hydrogen causes the formation of dormant sites due to the formation of β-agostic coordination from the ethyl groups formed after hydrogen termination. According to this theory, the more hydrogen that is used, the more β-agostic coupling and the smaller percentage of Ti in a polymerising state. This β-agostic coupling would thus explain the lower activity level seen in polymerisation where more hydrogen has been used.The results of this study showed that none of the catalysts showed the kind of behaviour that would correspond to what could be predicted on the basis of Kissin's theory. Deactivation could be detected only when a lower amount of hydrogen was used. When higher amounts of hydrogen were used in polymerisation there was a clear delay in activation time of the catalysts. This particularly seemed to be the case for catalysts where Ti was present as Ti(IV). This delay in the activation of the catalyst caused a decrease in activity in addition to the normal decrease in activity due to hydrogen replacing C2′′ in the polymerisation process.The only catalyst showing no delay in activation was a silica-based PE ZN catalyst where the Ti was already in trivalent form. In this case no decrease in activity was observed in addition to the normal decrease in activity caused by hydrogen replacing C2′′ in the polymerisation process. 相似文献
4.
The conformers of the monohalocyclohexasilanes, Si6H11X (X=F, Cl, Br or I) and the haloundecamethylcyclohexasilanes, Si6Me11X (X=F, Cl, Br or I) are investigated by DFT calculations employing the B3LYP density functional and 6‐31+G* basis sets for elements up to the third row, and SDD basis sets for heavier elements. Five minima are found for Si6H11X—the axial and equatorial chair conformers, with the substituent X either in an axial or equatorial position—and another three twisted structures. The equatorial chair conformer is the global minimum for the X=Cl, Br and I, the axial chair for X=F. The barrier for the ring inversion is ~13 kJ mol?1 for all four compounds. Five minima closely related to those of Si6H11X are found for Si6Me11X. Again, the equatorial chair is the global minimum for X=Cl, Br and I, and the axial chair for X=F. Additionally, two symmetrical boat conformers are found as local minima on the potential energy surfaces for X=F, Cl and Br, but not for X=I. The barrier for the ring inversion is ~14–16 kJ mol?1 for all compounds. The conformational equilibria for Si6Me11X in toluene solution are investigated using temperature dependent Raman spectroscopy. The wavenumber range of the stretching vibrations of the heavy atoms X and Si from 270–370 cm?1 is analyzed. Using the van′t Hoff relationship, the enthalpy differences between axial and equatorial chair conformers (Hax?Heq.) are 1.1 kJ mol?1 for X=F, and 1.8 to 2.8 kJ mol?1 for X=Cl, Br and I. Due to rapid interconversion, only a single Raman band originating from the “averaged” twist and boat conformers could be observed. Generally, reasonable agreement between the calculated relative energies and the experimentally determined values is found. 相似文献
5.
6.
Johanna Flock Dr. Amra Suljanovic Dr. Ana Torvisco Dr. Wolfgang Schoefberger Birgit Gerke Prof. Dr. Rainer Pöttgen Prof. Dr. Roland C. Fischer Prof. Dr. Michaela Flock 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(46):15504-15517
Stabilization of the central atom in an oxidation state of zero through coordination of neutral ligands is a common bonding motif in transition‐metal chemistry. However, the stabilization of main‐group elements in an oxidation state of zero by neutral ligands is rare. Herein, we report that the transamination reaction of the DAMPY ligand system (DAMPY=2,6‐[ArNH‐CH2]2(NC5H3) (Ar=C6H3‐2,6‐iPr2)) with Sn[N(SiMe3)2]2 produces the DIMPYSn complex (DIMPY=(2,6‐[ArN?CH]2(NC5H3)) with the Sn atom in a formal oxidation state of zero. This is the first example of a tin compound stabilized in a formal oxidation state of zero by only one donor molecule. Furthermore, three related low‐valent SnII complexes, including a [DIMPYSnIICl]+[SnCl3]? ion pair, a bisstannylene DAMPY{SnII[N(SiMe3)2]2}2, and the enamine complex MeDIMPYSnII, were isolated. Experimental results and the conclusions drawn are also supported by theoretical studies at the density functional level of theory and 119Sn Mössbauer spectroscopy. 相似文献
7.
Bettina Schweda Dr. Matiss Reinfelds Jakob Hofinger Georg Bäumel Dr. Thomas Rath Dr. Petra Kaschnitz Prof. Dr. Roland C. Fischer Prof. Dr. Michaela Flock Prof. Dr. Heinz Amenitsch Prof. Dr. Markus Clark Scharber Prof. Dr. Gregor Trimmel 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(23):e202200276
A series of non-fullerene acceptors based on perylene monoimides coupled in the peri position through phenylene linkers were synthesized via Suzuki-coupling reactions. Various substitution patterns were investigated using density functional theory (DFT) calculations in combination with experimental data to elucidate the geometry and their optical and electrochemical properties. Further investigations of the bulk properties with grazing incidence wide angle X-ray scattering (GIWAXS) gave insight into the stacking behavior of the acceptor thin films. Electrochemical and morphological properties correlate with the photovoltaic performance of devices with the polymeric donor PBDB-T and a maximum efficiency of 3.17 % was reached. The study gives detailed information about structure–property relationships of perylene-linker-perylene compounds. 相似文献
8.
Dr. Vibe B. Jakobsen Dr. Elzbieta Trzop Dr. Laurence C. Gavin Emiel Dobbelaar Dr. Shalinee Chikara Dr. Xiaxin Ding Dr. Kane Esien Dr. Helge Müller-Bunz Dr. Solveig Felton Dr. Vivien S. Zapf Prof. Eric Collet Prof. Michael A. Carpenter Prof. Grace G. Morgan 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(32):13407-13414
Domain wall motion is detected for the first time during the transition to a ferroelastic and spin state ordered phase of a spin crossover complex. Single-crystal X-ray diffraction and resonant ultrasound spectroscopy (RUS) revealed two distinct symmetry-breaking phase transitions in the mononuclear Mn3+ compound [Mn(3,5-diBr-sal2(323))]BPh4, 1. The first at 250 K, involves the space group change Cc→Pc and is thermodynamically continuous, while the second, Pc→P1 at 85 K, is discontinuous and related to spin crossover and spin state ordering. Stress-induced domain wall mobility was interpreted on the basis of a steep increase in acoustic loss immediately below the the Pc-P1 transition 相似文献
9.
Vincent K. W. Cheng Michaela Flock Michael Ramek 《International journal of quantum chemistry》1996,57(5):929-941
The potential energy surfaces of β-hydroxypropionic acid and 3-aminopropionamide have been investigated by means of RHF /4-31G calculations. Structures, reaction paths for internal rotations, and the respective energy barriers are reported. The influence of the various intramolecular interactions on structural and energetical properties is shown and compared to the results previously obtained for β-alanine. © 1996 John Wiley & Sons, Inc. 相似文献
10.
Dr. Mario Leypold Lukas Schuh Prof. Roland Fischer Dr. Ana Torvisco Prof. Michaela Flock Prof. Harald Stueger Dr. Michael Haas 《Angewandte Chemie (International ed. in English)》2017,56(28):8089-8093
Herein, we report on the first sila-aldol reaction, which emphasizes the tight connection between silicon and carbon chemistry. This novel synthetic method provides straightforward access to 2-oxahexasilabicyclo[3.2.1]octan-8-ide, a structurally complex silicon framework, in quantitative yield. Its structure was confirmed by NMR spectroscopy and X-ray crystallography, and it displays a distinctive charge-transfer transition. The complete mechanism of this highly selective rearrangement cascade is outlined and supported by density functional theory (DFT) calculations, which highlight the thermodynamic driving force and the low activation barriers of this powerful silicon–carbon bond-forming strategy. 相似文献