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Article ; Online: Reassessment of paracetamol orthorhombic Form III and determination of a novel low-temperature monoclinic Form III-m from powder diffraction data.

Reiss, Céleste A / Mechelen, Jan B van / Goubitz, Kees / Peschar, René

Acta crystallographica. Section C, Structural chemistry

2018 Volume 74, Issue Pt 3, Page(s) 392–399

Abstract: Paracetamol [N-(4-hydroxyphenyl)acetamide, ... ...

Abstract	Paracetamol [N-(4-hydroxyphenyl)acetamide, C
MeSH term(s)	Acetaminophen/chemistry ; Crystallography, X-Ray ; Hydrogen Bonding ; Phase Transition ; Powder Diffraction ; Temperature ; X-Ray Diffraction
Chemical Substances	Acetaminophen (362O9ITL9D)
Language	English
Publishing date	2018-02-28
Publishing country	England
Document type	Journal Article
ZDB-ID	2025703-X
ISSN	2053-2296 ; 1600-5759 ; 0108-2701
ISSN (online)	2053-2296 ; 1600-5759
ISSN	0108-2701
DOI	10.1107/S2053229618002619
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Article: Tunable Order in Alginate/Graphene Biopolymer Nanocomposites

Vilcinskas, Karolis / Goubitz Kees / Koper Ger J. M / Mulder FokkoM / Norder Ben / Picken Stephen J

Macromolecules. 2015 Nov. 24, v. 48, no. 22

2015

Abstract: We report on highly aligned graphene oxide or graphene sheets inside an alginate matrix and their structure obtained for various compositions. The order of the platelet particles with respect to one another has been verified by environmental scanning ... ...

Abstract	We report on highly aligned graphene oxide or graphene sheets inside an alginate matrix and their structure obtained for various compositions. The order of the platelet particles with respect to one another has been verified by environmental scanning electron microscopy (ESEM) and 2-dimensional X-ray diffraction (2D XRD). The microscopic order within the platelet particles has been analyzed by X-ray diffraction (XRD) measurements in the Bragg–Brentano reflection configuration as well as in Debye–Scherrer diffraction mode. The azimuthal angle intensity profiles obtained from 2D XRD analysis have been fit to Maier–Saupe and affine deformation model predictions, and the affine deformation model proved to be the most reliable to quantify the order parameter ⟨P2⟩ values of graphene oxide/sodium alginate and graphene/calcium alginate composites with different weight fractions of the filler. The ⟨P2⟩ values for graphene oxide/sodium alginate composites were found to show little dependence on the concentration of graphene sheets above ∼10 wt %, with a maximum ⟨P2⟩ value of 0.8 at 25 wt % graphene oxide inside the sodium alginate matrix. The alignment of graphene sheets inside the calcium alginate matrix has been observed to be lower, with an average ⟨P2⟩ value of 0.7. We have not observed preferred orientation of graphene sheets inside the barium alginate matrix. The formation of a highly aligned graphene oxide/sodium alginate composite structure has been explained by the affine deformation model, whereupon drying the developed yield stress causes sheets to align in-plane with the polymer matrix. The impaired orientation of graphene sheets inside the calcium alginate matrix and absence of orientation in the barium alginate matrix have been explained by the structure development in the polymer matrix itself due to metal-ion-induced cross-linking.
Keywords	barium ; biopolymers ; calcium alginate ; crosslinking ; deformation ; drying ; graphene ; graphene oxide ; models ; nanocomposites ; scanning electron microscopy ; sodium alginate ; X-ray diffraction
Language	English
Dates of publication	2015-1124
Size	p. 8323-8330.
Publishing place	American Chemical Society
Document type	Article
ZDB-ID	1491942-4
ISSN	1520-5835 ; 0024-9297
ISSN (online)	1520-5835
ISSN	0024-9297
DOI	10.1021%2Facs.macromol.5b01380
Database	NAL-Catalogue (AGRICOLA)

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Article: Use of Nano Seed Crystals To Control Peroxide Morphology in a Nonaqueous Li–O2 Battery

Ganapathy, Swapna / Li Zhaolong / Anastasaki Maria S / Basak Shibabrata / Miao Xue-Fei / Goubitz Kees / Zandbergen HennyW / Mulder Fokko M / Wagemaker Marnix

The Journal of Physical Chemistry C. 2016 Aug. 25, v. 120, no. 33

2016

Abstract: The high theoretical energy density of Li–O₂ batteries as required for electrification of transport has pushed Li–O₂ research to the forefront. The poor cyclability of this system due to incomplete Li₂O₂ oxidation is one of the major hurdles to be ... ...

Abstract	The high theoretical energy density of Li–O₂ batteries as required for electrification of transport has pushed Li–O₂ research to the forefront. The poor cyclability of this system due to incomplete Li₂O₂ oxidation is one of the major hurdles to be crossed if it is ever to deliver a high reversible energy density. Here we present the use of nano seed crystallites to control the size and morphology of the Li₂O₂ crystals. The evolution of the Li₂O₂ lattice parameters during operando X-ray diffraction demonstrates that the hexagonal NiO nanoparticles added to the activated carbon electrode act as seed crystals for equiaxed growth of Li₂O₂, which is confirmed by scanning electron microscopy energy-dispersive X-ray spectroscopy (SEM-EDX) elemental maps also showing preferential formation of Li₂O₂ on the NiO surface. Even small amounts of NiO (∼5 wt %) particles act as preferential sites for Li₂O₂ nucleation, effectively reducing the average size of the primary Li₂O₂ crystallites and promoting crystalline growth. This is supported by first principle calculations, which predict a low interfacial energy for the formation of NiO–Li₂O₂ interfaces. The eventual cell failure appears to be the consequence of electrolyte side reactions, indicating the necessity of more stable electrolytes. The demonstrated control of the Li₂O₂ crystallite growth by the rational selection of appropriate nano seed crystals appears to be a promising strategy to improve the reversibility of Li–air electrodes.
Keywords	X-ray diffraction ; activated carbon ; batteries ; carbon electrodes ; crystallites ; electrolytes ; energy ; energy density ; energy-dispersive X-ray analysis ; nanoparticles ; nickel oxide ; oxidation ; physical chemistry ; scanning electron microscopy
Language	English
Dates of publication	2016-0825
Size	p. 18421-18427.
Publishing place	American Chemical Society
Document type	Article
ISSN	1932-7455
DOI	10.1021%2Facs.jpcc.6b04732
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Article ; Online: Nature of Li2O2 oxidation in a Li-O2 battery revealed by operando X-ray diffraction.

Ganapathy, Swapna / Adams, Brian D / Stenou, Georgiana / Anastasaki, Maria S / Goubitz, Kees / Miao, Xue-Fei / Nazar, Linda F / Wagemaker, Marnix

Journal of the American Chemical Society

2014 Volume 136, Issue 46, Page(s) 16335–16344

Abstract: Fundamental research into the Li-O2 battery system has gone into high gear, gaining momentum because of its very high theoretical specific energy. Much progress has been made toward understanding the discharge mechanism, but the mechanism of the oxygen ... ...

Abstract	Fundamental research into the Li-O2 battery system has gone into high gear, gaining momentum because of its very high theoretical specific energy. Much progress has been made toward understanding the discharge mechanism, but the mechanism of the oxygen evolution reaction (OER) on charge (i.e., oxidation) remains less understood. Here, using operando X-ray diffraction, we show that oxidation of electrochemically generated Li2O2 occurs in two stages, but in one step for bulk crystalline (commercial) Li2O2, revealing a fundamental difference in the OER process depending on the nature of the peroxide. For electrochemically generated Li2O2, oxidation proceeds first through a noncrystalline lithium peroxide component, followed at higher potential by the crystalline peroxide via a Li deficient solid solution (Li(2-x)O2) phase. Anisotropic broadening of the X-ray Li2O2 reflections confirms a platelet crystallite shape. On the basis of the evolution of the broadening during charge, we speculate that the toroid particles are deconstructed one platelet at a time, starting with the smallest sizes that expose more peroxide surface. In the case of in situ charged bulk crystalline Li2O2, the Li vacancies preferentially form on the interlayer position (Li1), which is supported by first-principle calculations and consistent with their lower energy compared to those located next to oxygen (Li2). The small actively oxidizing fraction results in a gradual reduction of the Li2O2 crystallites. The fundamental insight gained in the OER charge mechanism and its relation to the nature of the Li2O2 particles is essential for the design of future electrodes with lower overpotentials, one of the key challenges for high performance Li-air batteries.
Language	English
Publishing date	2014-11-05
Publishing country	United States
Document type	Journal Article
ZDB-ID	3155-0
ISSN	1520-5126 ; 0002-7863
ISSN (online)	1520-5126
ISSN	0002-7863
DOI	10.1021/ja508794r
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Article: Nature of Li2O2 Oxidation in a LiâO2 Battery Revealed by Operando X-ray Diffraction

Ganapathy, Swapna / Adams Brian D / Anastasaki Maria S / Goubitz Kees / Miao Xue-Fei / Nazar Linda F / Stenou Georgiana / Wagemaker Marnix

Journal of the American Chemical Society. 2014 Nov. 19, v. 136, no. 46

2014

Abstract: Fundamental research into the LiâOâ battery system has gone into high gear, gaining momentum because of its very high theoretical specific energy. Much progress has been made toward understanding the discharge mechanism, but the mechanism of the ... ...

Abstract	Fundamental research into the LiâOâ battery system has gone into high gear, gaining momentum because of its very high theoretical specific energy. Much progress has been made toward understanding the discharge mechanism, but the mechanism of the oxygen evolution reaction (OER) on charge (i.e., oxidation) remains less understood. Here, using operando X-ray diffraction, we show that oxidation of electrochemically generated LiâOâ occurs in two stages, but in one step for bulk crystalline (commercial) LiâOâ, revealing a fundamental difference in the OER process depending on the nature of the peroxide. For electrochemically generated LiâOâ, oxidation proceeds first through a noncrystalline lithium peroxide component, followed at higher potential by the crystalline peroxide via a Li deficient solid solution (LiâââOâ) phase. Anisotropic broadening of the X-ray LiâOâ reflections confirms a platelet crystallite shape. On the basis of the evolution of the broadening during charge, we speculate that the toroid particles are deconstructed one platelet at a time, starting with the smallest sizes that expose more peroxide surface. In the case of in situ charged bulk crystalline LiâOâ, the Li vacancies preferentially form on the interlayer position (Li1), which is supported by first-principle calculations and consistent with their lower energy compared to those located next to oxygen (Li2). The small actively oxidizing fraction results in a gradual reduction of the LiâOâ crystallites. The fundamental insight gained in the OER charge mechanism and its relation to the nature of the LiâOâ particles is essential for the design of future electrodes with lower overpotentials, one of the key challenges for high performance Liâair batteries.
Keywords	batteries ; crystallites ; electrochemistry ; energy ; oxidation ; oxygen ; oxygen production ; specific energy ; X-radiation ; X-ray diffraction
Language	English
Dates of publication	2014-1119
Size	p. 16335-16344.
Publishing place	American Chemical Society
Document type	Article
ZDB-ID	3155-0
ISSN	1520-5126 ; 0002-7863
ISSN (online)	1520-5126
ISSN	0002-7863
DOI	10.1021%2Fja508794r
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Article ; Online: Structures of mono-unsaturated triacylglycerols. V. The beta'(1)-2, beta'-3 and beta(2)-3 polymorphs of 1,3-dilauroyl-2-oleoylglycerol (LaOLa) from synchrotron and laboratory powder diffraction data.

van Mechelen, Jan B / Goubitz, Kees / Pop, Mihaela / Peschar, Rene / Schenk, Henk

Acta crystallographica. Section B, Structural science

2008 Volume 64, Issue Pt 6, Page(s) 771–779

Abstract: The crystal structures of the beta'(1)-2, the beta'-3 and the beta(2)-3 polymorphs of 1,3-dilauroyl-2-oleoylglycerol have been solved from powder diffraction data. The packing of the beta(2)-3 polymorph is similar to that of other cis mono-unsaturated ... ...

Abstract	The crystal structures of the beta'(1)-2, the beta'-3 and the beta(2)-3 polymorphs of 1,3-dilauroyl-2-oleoylglycerol have been solved from powder diffraction data. The packing of the beta(2)-3 polymorph is similar to that of other cis mono-unsaturated triacylglycerols. Both the beta' polymorphs are crystallized in a novel type of packing in which one of the saturated lauroyl chains is packed side-by-side with part of the unsaturated oleoyl chain.
MeSH term(s)	Crystallography, X-Ray ; Glycerides/chemistry ; Models, Molecular ; Molecular Conformation ; Powder Diffraction ; Synchrotrons ; Triglycerides/chemistry
Chemical Substances	Glycerides ; Triglycerides ; 2-oleoylglycerol (9A2389K694)
Language	English
Publishing date	2008-12
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2020841-8
ISSN	1600-5740 ; 2052-5206 ; 2052-5192 ; 0108-7681
ISSN (online)	1600-5740 ; 2052-5206
ISSN	2052-5192 ; 0108-7681
DOI	10.1107/S0108768108031601
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Article: KHCoP2O7.2H2O: a novel acidic pyrophosphate.

Harcharras, Mohamed / Goubitz, Kees / Ennaciri, Abdelaziz / Assaaoudi, Hassane / Schenk, Henk

Acta crystallographica. Section C, Crystal structure communications

2003 Volume 59, Issue Pt 6, Page(s) i57–8

Abstract: Potassium cobalt hydrogenpyrophosphate dihydrate, KHCoP(2)O(7).2H(2)O, crystallizes in the orthorhombic space group Pnma. This salt is isotypic with KHMP(2)O(7).2H(2)O (M = Mn and Zn). The structure consists of alternating layers, built from HP(2)O(7)(3-) ...

Abstract	Potassium cobalt hydrogenpyrophosphate dihydrate, KHCoP(2)O(7).2H(2)O, crystallizes in the orthorhombic space group Pnma. This salt is isotypic with KHMP(2)O(7).2H(2)O (M = Mn and Zn). The structure consists of alternating layers, built from HP(2)O(7)(3-) acidic pyrophosphate groups and CoO(6) octahedra, joined by potassium ions and bridging hydrogen bonds. The Co, K and water O atoms lie on mirror planes. The pyrophosphate group consists of two symmetry-related PO(4) groups, with the bridging O atom on a mirror plane.
Language	English
Publishing date	2003-05-31
Publishing country	United States
Document type	Journal Article
ZDB-ID	2025703-X
ISSN	2053-2296 ; 1600-5759 ; 0108-2701
ISSN (online)	2053-2296 ; 1600-5759
ISSN	0108-2701
DOI	10.1107/s0108270103010084
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Article: 5,5-Dimethyl-2-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yloxy]-1,3,2-dioxaphosphorinane-2-thione.

Pop, Mihaela / Borodi, Gheorghe / Goubitz, Kees / Peschar, René / Fraanje, Jan / Fenesan, Ioan / Schenk, Henk

Acta crystallographica. Section C, Crystal structure communications

2002 Volume 58, Issue Pt 5, Page(s) o280–1

Abstract: The title compound, C(11)H(17)N(2)O(3)PS(2), is a cyclic thiophosphoryl pyrimidine derivative exhibiting insecticidal properties. The crystal structure determination gives evidence for the presence of the thione isomer of the compound. The pyrimidine ... ...

Abstract	The title compound, C(11)H(17)N(2)O(3)PS(2), is a cyclic thiophosphoryl pyrimidine derivative exhibiting insecticidal properties. The crystal structure determination gives evidence for the presence of the thione isomer of the compound. The pyrimidine nucleus is planar and its substituents have small deviations from the least-squares plane. The dioxaphosphorinane ring adopts a chair conformation. The lack of classical hydrogen bonds and the weak intermolecular interactions lead to a 'loose' packing characterized by channels in the structure.
MeSH term(s)	Crystallography, X-Ray ; Indicators and Reagents ; Models, Molecular ; Molecular Conformation ; Organophosphorus Compounds/chemical synthesis ; Organophosphorus Compounds/chemistry ; Organothiophosphorus Compounds/chemical synthesis ; Organothiophosphorus Compounds/chemistry ; Pyrimidines/chemical synthesis ; Pyrimidines/chemistry
Chemical Substances	5,5-dimethyl-2-(6-methyl-2-(methylsulfanyl)pyrimidin-4-yloxy)-1,3,2-dioxaphosphorinane-2-thione ; Indicators and Reagents ; Organophosphorus Compounds ; Organothiophosphorus Compounds ; Pyrimidines
Language	English
Publishing date	2002-04-19
Publishing country	United States
Document type	Journal Article
ZDB-ID	2025703-X
ISSN	2053-2296 ; 1600-5759 ; 0108-2701
ISSN (online)	2053-2296 ; 1600-5759
ISSN	0108-2701
DOI	10.1107/s0108270102005218
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Article: Lead tartrate from X-ray powder diffraction data.

De Ridder, Dirk J A / Goubitz, Kees / Sonneveld, Ed J / Molleman, Wim / Schenk, Henk

Acta crystallographica. Section C, Crystal structure communications

2002 Volume 58, Issue Pt 12, Page(s) m596–8

Abstract: The structure of lead tartrate, Pb(2+).C(4)H(4)O(6)(2-), has been solved from X-ray powder diffraction data. The cation exhibits ninefold coordination and the tartrate groups are linked through Pb.O contacts to form a three-dimensional network. ...

Abstract	The structure of lead tartrate, Pb(2+).C(4)H(4)O(6)(2-), has been solved from X-ray powder diffraction data. The cation exhibits ninefold coordination and the tartrate groups are linked through Pb.O contacts to form a three-dimensional network.
Language	English
Publishing date	2002-11-20
Publishing country	United States
Document type	Journal Article
ZDB-ID	2025703-X
ISSN	2053-2296 ; 1600-5759 ; 0108-2701
ISSN (online)	2053-2296 ; 1600-5759
ISSN	0108-2701
DOI	10.1107/s0108270102019637
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Article: New furanoditerpenoids from Croton jatrophoides.

Mbwambo, Zakaria H / Foubert, Kenne / Chacha, Musa / Kapingu, Modest C / Magadula, Joseph J / Moshi, Mainen M / Lemière, Filip / Goubitz, Kees / Fraanje, Jan / Peschar, René / Vlietinck, Arnold / Apers, Sandra / Pieters, Luc

Planta medica

2009 Volume 75, Issue 3, Page(s) 262–267

Abstract: Four furanoditerpenoids were isolated from roots of Croton jatrophoides (Euphorbiaceae) collected in Tanzania. In addition to the known compounds penduliflaworosin and teucvin (mallotucin A), a new teucvin isomer, which was named isoteucvin, and a ... ...

Abstract	Four furanoditerpenoids were isolated from roots of Croton jatrophoides (Euphorbiaceae) collected in Tanzania. In addition to the known compounds penduliflaworosin and teucvin (mallotucin A), a new teucvin isomer, which was named isoteucvin, and a furanoditerpenoid with a new skeleton, for which the name jatrophoidin was adopted, were isolated. Their structures were elucidated by spectroscopic methods such as ESI-MS and NMR, including (1)H-, (13)C-, and two-dimensional NMR. The crystal structures of isoteucvin and jatrophoidin were solved using single-crystal X-ray diffraction, by which we also established the absolute configuration of jatrophoidin. The refined crystal structure of isoteucvin has the same (absolute) configuration as jatrophoidin, although the X-ray diffraction data of isoteucvin were not conclusive with respect to the absolute configuration.
MeSH term(s)	Croton/chemistry ; Diterpenes/chemistry ; Diterpenes/isolation & purification ; Furans/chemistry ; Furans/isolation & purification ; Isomerism ; Molecular Structure ; Plant Extracts/chemistry ; Plant Roots ; Tanzania
Chemical Substances	Diterpenes ; Furans ; Plant Extracts ; isoteucvin ; jatrophoidin ; penduliflaworosin ; teucvin (51918-98-0)
Language	English
Publishing date	2009-02
Publishing country	Germany
Document type	Journal Article
ZDB-ID	123545-x
ISSN	1439-0221 ; 0032-0943
ISSN (online)	1439-0221
ISSN	0032-0943
DOI	10.1055/s-0028-1088383
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