[{"language":[{"iso":"eng"}],"doi":"10.1515/zpch-2014-0623","year":"2014","title":"Configuration Determination of Transition Metal Complexes by Multiple Scattering EXAFS Analysis: A Case Study","publication_identifier":{"issn":["0942-9352","2196-7156"]},"author":[{"orcid":"0000-0002-9294-6076","last_name":"Bauer","first_name":"Matthias","full_name":"Bauer, Matthias","id":"47241"}],"publication_status":"published","date_updated":"2023-01-31T14:39:50Z","intvolume":"       228","date_created":"2023-01-31T14:32:43Z","type":"journal_article","keyword":["Physical and Theoretical Chemistry"],"department":[{"_id":"306"}],"publication":"Zeitschrift für Physikalische Chemie","issue":"10-12","abstract":[{"lang":"eng","text":"A multiple scattering extended X-ray absorption fine structure (EXAFS)\r\nanalysis of Ti(acac)<jats:sub>2</jats:sub>Cl<jats:sub>2</jats:sub> is presented. With such an approach\r\nthe configuration of the ligands in this complex can be identified due\r\nto the different multiple scattering events in the <jats:italic>cis</jats:italic>- and\r\n<jats:italic>trans</jats:italic>-configuration. A thorough evaluation of the effects of\r\nthe different multiple scattering parameters (effective scattering\r\npath, scattering order, number of scattering atoms) in combination\r\nwith the input structure is presented that reveals a complicated\r\ncorrelation between these parameters which could lead to wrong results\r\nwith respect to the determined configuration. Finally, the optimal\r\nprocedure for this particular purpose is defined and described."}],"page":"1077-1088","publisher":"Walter de Gruyter GmbH","_id":"41211","user_id":"48467","volume":228,"status":"public","citation":{"ieee":"M. Bauer, “Configuration Determination of Transition Metal Complexes by Multiple Scattering EXAFS Analysis: A Case Study,” <i>Zeitschrift für Physikalische Chemie</i>, vol. 228, no. 10–12, pp. 1077–1088, 2014, doi: <a href=\"https://doi.org/10.1515/zpch-2014-0623\">10.1515/zpch-2014-0623</a>.","apa":"Bauer, M. (2014). Configuration Determination of Transition Metal Complexes by Multiple Scattering EXAFS Analysis: A Case Study. <i>Zeitschrift Für Physikalische Chemie</i>, <i>228</i>(10–12), 1077–1088. <a href=\"https://doi.org/10.1515/zpch-2014-0623\">https://doi.org/10.1515/zpch-2014-0623</a>","mla":"Bauer, Matthias. “Configuration Determination of Transition Metal Complexes by Multiple Scattering EXAFS Analysis: A Case Study.” <i>Zeitschrift Für Physikalische Chemie</i>, vol. 228, no. 10–12, Walter de Gruyter GmbH, 2014, pp. 1077–88, doi:<a href=\"https://doi.org/10.1515/zpch-2014-0623\">10.1515/zpch-2014-0623</a>.","bibtex":"@article{Bauer_2014, title={Configuration Determination of Transition Metal Complexes by Multiple Scattering EXAFS Analysis: A Case Study}, volume={228}, DOI={<a href=\"https://doi.org/10.1515/zpch-2014-0623\">10.1515/zpch-2014-0623</a>}, number={10–12}, journal={Zeitschrift für Physikalische Chemie}, publisher={Walter de Gruyter GmbH}, author={Bauer, Matthias}, year={2014}, pages={1077–1088} }","short":"M. Bauer, Zeitschrift Für Physikalische Chemie 228 (2014) 1077–1088.","ama":"Bauer M. Configuration Determination of Transition Metal Complexes by Multiple Scattering EXAFS Analysis: A Case Study. <i>Zeitschrift für Physikalische Chemie</i>. 2014;228(10-12):1077-1088. doi:<a href=\"https://doi.org/10.1515/zpch-2014-0623\">10.1515/zpch-2014-0623</a>","chicago":"Bauer, Matthias. “Configuration Determination of Transition Metal Complexes by Multiple Scattering EXAFS Analysis: A Case Study.” <i>Zeitschrift Für Physikalische Chemie</i> 228, no. 10–12 (2014): 1077–88. <a href=\"https://doi.org/10.1515/zpch-2014-0623\">https://doi.org/10.1515/zpch-2014-0623</a>."}},{"volume":226,"user_id":"466","_id":"35341","publisher":"Walter de Gruyter GmbH","page":"1293-1314","status":"public","quality_controlled":"1","citation":{"apa":"Medronho, B., Olsson, U., Schmidt, C., &#38; Galvosas, P. (2012). Transient and Steady-State Shear Banding in a Lamellar Phase as Studied by Rheo-NMR. <i>Zeitschrift Für Physikalische Chemie</i>, <i>226</i>(11–12), 1293–1314. <a href=\"https://doi.org/10.1524/zpch.2012.0313\">https://doi.org/10.1524/zpch.2012.0313</a>","ieee":"B. Medronho, U. Olsson, C. Schmidt, and P. Galvosas, “Transient and Steady-State Shear Banding in a Lamellar Phase as Studied by Rheo-NMR,” <i>Zeitschrift für Physikalische Chemie</i>, vol. 226, no. 11–12, pp. 1293–1314, 2012, doi: <a href=\"https://doi.org/10.1524/zpch.2012.0313\">10.1524/zpch.2012.0313</a>.","chicago":"Medronho, Bruno, Ulf Olsson, Claudia Schmidt, and Petrik Galvosas. “Transient and Steady-State Shear Banding in a Lamellar Phase as Studied by Rheo-NMR.” <i>Zeitschrift Für Physikalische Chemie</i> 226, no. 11–12 (2012): 1293–1314. <a href=\"https://doi.org/10.1524/zpch.2012.0313\">https://doi.org/10.1524/zpch.2012.0313</a>.","short":"B. Medronho, U. Olsson, C. Schmidt, P. Galvosas, Zeitschrift Für Physikalische Chemie 226 (2012) 1293–1314.","mla":"Medronho, Bruno, et al. “Transient and Steady-State Shear Banding in a Lamellar Phase as Studied by Rheo-NMR.” <i>Zeitschrift Für Physikalische Chemie</i>, vol. 226, no. 11–12, Walter de Gruyter GmbH, 2012, pp. 1293–314, doi:<a href=\"https://doi.org/10.1524/zpch.2012.0313\">10.1524/zpch.2012.0313</a>.","ama":"Medronho B, Olsson U, Schmidt C, Galvosas P. Transient and Steady-State Shear Banding in a Lamellar Phase as Studied by Rheo-NMR. <i>Zeitschrift für Physikalische Chemie</i>. 2012;226(11-12):1293-1314. doi:<a href=\"https://doi.org/10.1524/zpch.2012.0313\">10.1524/zpch.2012.0313</a>","bibtex":"@article{Medronho_Olsson_Schmidt_Galvosas_2012, title={Transient and Steady-State Shear Banding in a Lamellar Phase as Studied by Rheo-NMR}, volume={226}, DOI={<a href=\"https://doi.org/10.1524/zpch.2012.0313\">10.1524/zpch.2012.0313</a>}, number={11–12}, journal={Zeitschrift für Physikalische Chemie}, publisher={Walter de Gruyter GmbH}, author={Medronho, Bruno and Olsson, Ulf and Schmidt, Claudia and Galvosas, Petrik}, year={2012}, pages={1293–1314} }"},"doi":"10.1524/zpch.2012.0313","language":[{"iso":"eng"}],"article_type":"original","intvolume":"       226","publication_status":"published","date_updated":"2023-01-07T10:43:42Z","author":[{"full_name":"Medronho, Bruno","first_name":"Bruno","last_name":"Medronho"},{"full_name":"Olsson, Ulf","last_name":"Olsson","first_name":"Ulf"},{"id":"466","full_name":"Schmidt, Claudia","first_name":"Claudia","orcid":"0000-0003-3179-9997","last_name":"Schmidt"},{"last_name":"Galvosas","first_name":"Petrik","full_name":"Galvosas, Petrik"}],"publication_identifier":{"issn":["2196-7156","0942-9352"]},"year":"2012","title":"Transient and Steady-State Shear Banding in a Lamellar Phase as Studied by Rheo-NMR","department":[{"_id":"2"},{"_id":"315"}],"keyword":["Physical and Theoretical Chemistry"],"type":"journal_article","date_created":"2023-01-06T13:08:15Z","abstract":[{"text":"<jats:title>Abstract</jats:title>\r\n               <jats:p>Flow fields and shear-induced structures in the lamellar (L<jats:sub>\r\n                     <jats:italic>α</jats:italic>\r\n                  </jats:sub>) phase of the system triethylene glycol mono <jats:italic>n</jats:italic>-decyl ether (C<jats:sub>10</jats:sub>E<jats:sub>3</jats:sub>)/water were investigated by NMR velocimetry, diffusometry, and <jats:italic />\r\n                  <jats:sup>2</jats:sup>\r\n                  <jats:italic />H NMR spectroscopy. The transformation from multilamellar vesicles (MLVs) to aligned planar lamellae is accompanied by a transient gradient shear banding. A high-shear-rate band of aligned lamellae forms next to the moving inner wall of the cylindrical Couette shear cell while a low-shear-rate band of the initial MLV structure remains close to the outer stationary wall. The band of layers grows at the expense of the band of MLVs until the transformation is completed. This process scales with the applied strain. Wall slip is a characteristic of the MLV state, while aligned layers show no deviation from Newtonian flow. The homogeneous nature of the opposite transformation from well aligned layers to MLVs <jats:italic>via</jats:italic> an intermediate structure resembling undulated multilamellar cylinders is confirmed. The strain dependence of this transformation appears to be independent of temperature. The shear diagram, which represents the shear-induced structures as a function of temperature and shear rate, contains a transition region between stable layers and stable MLVs. The steady-state structures in the transition region show a continuous change from layer-like at high temperature to MLV-like at lower temperature. These structures are homogeneous on a length scale above a few micrometers.</jats:p>","lang":"eng"}],"publication":"Zeitschrift für Physikalische Chemie","issue":"11-12"},{"status":"public","user_id":"237","volume":226,"page":"837-854","publisher":"Walter de Gruyter GmbH","_id":"41983","citation":{"apa":"Nayuk, R., &#38; Huber, K. (2012). Formfactors of Hollow and Massive Rectangular Parallelepipeds at Variable Degree of Anisometry. <i>Zeitschrift Für Physikalische Chemie</i>, <i>226</i>(7–8), 837–854. <a href=\"https://doi.org/10.1524/zpch.2012.0257\">https://doi.org/10.1524/zpch.2012.0257</a>","ieee":"R. Nayuk and K. Huber, “Formfactors of Hollow and Massive Rectangular Parallelepipeds at Variable Degree of Anisometry,” <i>Zeitschrift für Physikalische Chemie</i>, vol. 226, no. 7–8, pp. 837–854, 2012, doi: <a href=\"https://doi.org/10.1524/zpch.2012.0257\">10.1524/zpch.2012.0257</a>.","short":"R. Nayuk, K. Huber, Zeitschrift Für Physikalische Chemie 226 (2012) 837–854.","chicago":"Nayuk, Roman, and Klaus Huber. “Formfactors of Hollow and Massive Rectangular Parallelepipeds at Variable Degree of Anisometry.” <i>Zeitschrift Für Physikalische Chemie</i> 226, no. 7–8 (2012): 837–54. <a href=\"https://doi.org/10.1524/zpch.2012.0257\">https://doi.org/10.1524/zpch.2012.0257</a>.","mla":"Nayuk, Roman, and Klaus Huber. “Formfactors of Hollow and Massive Rectangular Parallelepipeds at Variable Degree of Anisometry.” <i>Zeitschrift Für Physikalische Chemie</i>, vol. 226, no. 7–8, Walter de Gruyter GmbH, 2012, pp. 837–54, doi:<a href=\"https://doi.org/10.1524/zpch.2012.0257\">10.1524/zpch.2012.0257</a>.","ama":"Nayuk R, Huber K. Formfactors of Hollow and Massive Rectangular Parallelepipeds at Variable Degree of Anisometry. <i>Zeitschrift für Physikalische Chemie</i>. 2012;226(7-8):837-854. doi:<a href=\"https://doi.org/10.1524/zpch.2012.0257\">10.1524/zpch.2012.0257</a>","bibtex":"@article{Nayuk_Huber_2012, title={Formfactors of Hollow and Massive Rectangular Parallelepipeds at Variable Degree of Anisometry}, volume={226}, DOI={<a href=\"https://doi.org/10.1524/zpch.2012.0257\">10.1524/zpch.2012.0257</a>}, number={7–8}, journal={Zeitschrift für Physikalische Chemie}, publisher={Walter de Gruyter GmbH}, author={Nayuk, Roman and Huber, Klaus}, year={2012}, pages={837–854} }"},"date_updated":"2023-02-10T14:24:25Z","publication_status":"published","intvolume":"       226","year":"2012","title":"Formfactors of Hollow and Massive Rectangular Parallelepipeds at Variable Degree of Anisometry","author":[{"last_name":"Nayuk","first_name":"Roman","full_name":"Nayuk, Roman"},{"id":"237","full_name":"Huber, Klaus","first_name":"Klaus","last_name":"Huber"}],"publication_identifier":{"issn":["2196-7156","0942-9352"]},"doi":"10.1524/zpch.2012.0257","language":[{"iso":"eng"}],"abstract":[{"text":"<jats:title>Abstract</jats:title><jats:p>The present work is a comparative study on the scattering behaviour of hollow and filled rectangular parallelepipeds. Comparison is based on the model formfactors of rectangular parallelepipeds, which cover the entire regime of variable wall thickness. The entire regime of wall thicknesses has been made available by the present work, which completed the set of formulas by calculating the formfactor for the limit of hollow parallelepipeds with infinitely thin walls, which was still lacking. The formfactors are expressed as a function of the momentum transfer<jats:italic>q</jats:italic>. Discrimination between massive and hollow structures by means of the<jats:italic>q</jats:italic>-dependent scattering data<jats:italic>SF(q)</jats:italic>gets possible once the Guinier radius and the particle volume can be established at the lower limit of<jats:italic>q</jats:italic>or a power law of<jats:italic>SF(q)</jats:italic>∼<jats:italic>q</jats:italic><jats:sup><jats:italic>α</jats:italic></jats:sup>can be extracted towards large<jats:italic>q</jats:italic>. Whereas the former requires extrapolation of the scattering data to<jats:italic>q</jats:italic>= 0 with high accuracy, the latter needs experiments over a very broad<jats:italic>q</jats:italic>-regime. If experimental data is restricted to a<jats:italic>q</jats:italic>-regime which includes only the first peak in a Kratky representation of<jats:italic>q</jats:italic><jats:sup>2</jats:sup><jats:italic>SF(q)</jats:italic><jats:italic>vs.</jats:italic><jats:italic>q</jats:italic>without giving way to an accurate extrapolation to<jats:italic>q</jats:italic>= 0 nor to a clear power law in<jats:italic>q</jats:italic>, discrimination between a hollow and a massive structure gets extremely difficult. Yet, the effect of anisometry is striking and enables extraction of a crude guess of the degree of anisometry already from the first Kratky peak. This could be achieved by introducing a dimensionless parameter established from the width and location of the first Kratky peak.</jats:p>","lang":"eng"}],"publication":"Zeitschrift für Physikalische Chemie","issue":"7-8","type":"journal_article","keyword":["Physical and Theoretical Chemistry"],"department":[{"_id":"314"}],"date_created":"2023-02-10T14:24:02Z"},{"language":[{"iso":"eng"}],"doi":"10.1524/zpch.2009.5474","title":"Alkoxide Clusters in Solution: An EXAFS Study of the Example Y(OEtOMe)<sub>3</sub> and the Degradation Induced by Structural Modifiers","year":"2009","publication_identifier":{"issn":["2196-7156","0942-9352"]},"author":[{"full_name":"Bauer, Matthias","last_name":"Bauer","orcid":"0000-0002-9294-6076","first_name":"Matthias","id":"47241"},{"full_name":"Bertagnolli, Helmut","last_name":"Bertagnolli","first_name":"Helmut"}],"publication_status":"published","date_updated":"2023-01-31T15:06:43Z","intvolume":"       223","date_created":"2023-01-31T15:06:37Z","type":"journal_article","keyword":["Physical and Theoretical Chemistry"],"department":[{"_id":"306"}],"issue":"8","publication":"Zeitschrift für Physikalische Chemie","abstract":[{"lang":"eng","text":"<jats:title>Abstract</jats:title>\r\n               <jats:p>Yttrium methoxyethoxide Y(OEtOMe)<jats:sub>3</jats:sub> is an important precursor for the sol-gel preparation of Y<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>-containing materials. Its aggregation degree and the clusters, formed in solution of 2-methoxyethanol and modified by the         ligands Hacac, <jats:sup>\r\n                     <jats:italic>i</jats:italic>\r\n                  </jats:sup>PrOH and THF are studied by means of EXAFS spectroscopy. The cluster geometries of the formed complexes deviate from the well-known         cyclic decameric structure of the crystalline solid Y(OEtOMe)<jats:sub>3</jats:sub>. A pentanuclear square-pyramidal framework, which was found for Y(OEtOMe)<jats:sub>3</jats:sub>, dissolved in 2-methoxyethanol in a previous study, is confirmed by a detailed discussion of the structural EXAFS parameters.         While the addition of the Lewis bases <jats:sup>\r\n                     <jats:italic>i</jats:italic>\r\n                  </jats:sup>PrOH and THF does not change the aggregation degree and short range order of Y(OEtOMe)<jats:sub>3</jats:sub> in solution, chelating Hacac causes a stepwise degradation of the original pentameric metal framework. Details of the degradation         pathway as deduced from the EXAFS results are given, which could not be achieved by any other spectroscopic method so far.         The yttrium coordination number and third cumulants, which are necessary to account for asymmetry in the individual shells,         are used in order to identify structural changes of the samples in comparison with the initially formed Y<jats:sub>5</jats:sub>-complex.</jats:p>"}],"page":"877-893","publisher":"Walter de Gruyter GmbH","_id":"41274","user_id":"48467","volume":223,"status":"public","citation":{"mla":"Bauer, Matthias, and Helmut Bertagnolli. “Alkoxide Clusters in Solution: An EXAFS Study of the Example Y(OEtOMe)<sub>3</sub> and the Degradation Induced by Structural Modifiers.” <i>Zeitschrift Für Physikalische Chemie</i>, vol. 223, no. 8, Walter de Gruyter GmbH, 2009, pp. 877–93, doi:<a href=\"https://doi.org/10.1524/zpch.2009.5474\">10.1524/zpch.2009.5474</a>.","bibtex":"@article{Bauer_Bertagnolli_2009, title={Alkoxide Clusters in Solution: An EXAFS Study of the Example Y(OEtOMe)<sub>3</sub> and the Degradation Induced by Structural Modifiers}, volume={223}, DOI={<a href=\"https://doi.org/10.1524/zpch.2009.5474\">10.1524/zpch.2009.5474</a>}, number={8}, journal={Zeitschrift für Physikalische Chemie}, publisher={Walter de Gruyter GmbH}, author={Bauer, Matthias and Bertagnolli, Helmut}, year={2009}, pages={877–893} }","ama":"Bauer M, Bertagnolli H. Alkoxide Clusters in Solution: An EXAFS Study of the Example Y(OEtOMe)<sub>3</sub> and the Degradation Induced by Structural Modifiers. <i>Zeitschrift für Physikalische Chemie</i>. 2009;223(8):877-893. doi:<a href=\"https://doi.org/10.1524/zpch.2009.5474\">10.1524/zpch.2009.5474</a>","ieee":"M. Bauer and H. Bertagnolli, “Alkoxide Clusters in Solution: An EXAFS Study of the Example Y(OEtOMe)<sub>3</sub> and the Degradation Induced by Structural Modifiers,” <i>Zeitschrift für Physikalische Chemie</i>, vol. 223, no. 8, pp. 877–893, 2009, doi: <a href=\"https://doi.org/10.1524/zpch.2009.5474\">10.1524/zpch.2009.5474</a>.","apa":"Bauer, M., &#38; Bertagnolli, H. (2009). Alkoxide Clusters in Solution: An EXAFS Study of the Example Y(OEtOMe)<sub>3</sub> and the Degradation Induced by Structural Modifiers. <i>Zeitschrift Für Physikalische Chemie</i>, <i>223</i>(8), 877–893. <a href=\"https://doi.org/10.1524/zpch.2009.5474\">https://doi.org/10.1524/zpch.2009.5474</a>","short":"M. Bauer, H. Bertagnolli, Zeitschrift Für Physikalische Chemie 223 (2009) 877–893.","chicago":"Bauer, Matthias, and Helmut Bertagnolli. “Alkoxide Clusters in Solution: An EXAFS Study of the Example Y(OEtOMe)<sub>3</sub> and the Degradation Induced by Structural Modifiers.” <i>Zeitschrift Für Physikalische Chemie</i> 223, no. 8 (2009): 877–93. <a href=\"https://doi.org/10.1524/zpch.2009.5474\">https://doi.org/10.1524/zpch.2009.5474</a>."}}]