Search results for "structure analysis"
showing 10 items of 65 documents
Structure analysis on the nanoscale: closed WS2 nanoboxes through a cascade of topo- and epitactic processes
2014
Closed WS2 nanoboxes were formed by topotactic sulfidization of a WO3/WO3·⅓H2O intergrowth precursor. Automated diffraction tomography was used to elucidate the growth mechanism of these unconventional hollow structures. By partial conversion and structural analysis of the products, each of them representing a snapshot of the reaction at a given point in time, the overall reaction can be broken down into a cascade of individual steps and each of them identified with a basic mechanism. During the initial step of sulfidization WO3·⅓H2O transforms into hexagonal WO3 whose surface allows for the epitaxial induction of WS2. The initially formed platelets of WS2 exhibit a preferred orientation wi…
Electron Crystallography on Polymorphs
2006
Structure analysis via electron diffraction in combination with x-ray powder diffraction and simulation methods has been performed on single crystals of small organic molecules which form polymorphs. For two different examples of pigments and non-linear optical active material data collection, cell parameter and space group determination, structure analysis and refinement are discussed.
NMR, X-Ray and MS Investigations of Ethyl 2-Aroyl-and Ethyl 2-Arylcarbamoyl-4,5- dimethyl-1,2,3,6-tetrahydropyridazine-1- carboxylates: Flexible Mult…
1999
The 1H and 13C NMR spectral assignments of ethyl 2-aroyl-4,5-dimethyl-1,2,3,6-tetrahydropyridazine-1-carboxylates (1a-1h) and ethyl 2-arylcarbamoyl-4,5-dimethyl-1,2,3,6-tetrahydropyridazine-1-carboxylates (2a-2k) are given based on DQF COSY, 1H,13C HMQC and 1H,13C HMBC-measurements; the dynamics of the tetrahydropyridazine ring has been studied by 1H, 1H EXSY-technique and the structure of one congener (4′-methylphenyl-derivative, 2a) has been confirmed by X-ray structure analysis.
Impact of the ΔPhe configuration on the Boc-Gly-ΔPhe-NHMe conformation: experiment and theory
2019
Conformational propensities of N-t-butoxycarbonyl-glycine-(E/Z)-dehydrophenylalanine N′-methylamides (Boc-Gly-(E/Z)-ΔPhe-NHMe) in chloroform were investigated by NMR and IR techniques. The low-temperature crystal structure of the E isomer was determined by single crystal X-ray diffraction and the experimental data were elaborated by theoretical calculations using DFT (B3LYP, M06-2X) and MP2 approaches. The β-turn tendencies for both isomers were determined in the gas phase and in the presence of solvent. The obtained results reveal that the configuration of ΔPhe residue significantly affects the conformations of the studied dehydropeptides. The tendency to adopt β-turn conformations is sign…
CO rebinding kinetics and molecular dynamics simulations highlight dynamic regulation of internal cavities in human cytoglobin
2013
Abstract: Cytoglobin (Cygb) was recently discovered in the human genome and localized in different tissues. It was suggested to play tissue-specific protective roles, spanning from scavenging of reactive oxygen species in neurons to supplying oxygen to enzymes in fibroblasts. To shed light on the functioning of such versatile machinery, we have studied the processes supporting transport of gaseous heme ligands in Cygb. Carbon monoxide rebinding shows a complex kinetic pattern with several distinct reaction intermediates, reflecting rebinding from temporary docking sites, second order recombination, and formation (and dissociation) of a bis-histidyl heme hexacoordinated reaction intermediate…
Coupling Lagrangian simulation models and remote sensing to explore the environmental effect on larval growth rate: The Mediterranean case study of r…
2023
The relationship between environmental conditions and early life-history traits of Sardinella aurita are investigated using material collected in two sites of the Central Mediterranean Sea. Individual mean daily growth during the planktonic phase has been determined by using otolith microstructure analysis, while Lagrangian simulation models allowed to estimate the daily position in space and time of each specimen from the hatching to the catch. Generalized Additive Mixed Models (GAMMs) have been implemented to explore the impact of environmental conditions at time t, t-1 day and t-2 days on the mean daily growth rate occurring at time t. Spatial analysis evidenced a wide dispersion of eggs…
Die kristallstruktur von cycloalkanen
1982
An X-ray structure analysis was performed on single crystals of the cycloalkane (CH2)36. The lattice belongs to the space group Aa and is arranged in layers. The unit cell has the dimensions α = 1,033 nm, b = 0,824 nm, c = 4,22 nm, β = 107, 1° and contains four molecules. The molecules consist of two stretched stems which are linked by sharp folds at each end. The folds have the conformation …t(g g t g g) t… lying parallel to the b-axis. Raman measurements suggest that the stems are slightly twisted. A comparison of the homologous series (CH2)n, n = 36, 48, 60, and 72 using X-ray powder methods showed that the (CH2)36-structure, including the fold conformation, is also representative for th…
Molecular and crystal structure of Ac-(Z)-ΔAbu-NMe2 and Ac-DL-Abu-NMe2 as compared to those of related molecules
2004
Abstract The molecular and crystal structures of two homologous amino acid derivatives: N-acetyl-α,β-dehydro-butyrine N´,N´-dimethylamide (1) and N-acetyl-DL-butyrine N´,N´-dimethylamide (2), have been determined by X-ray crystallography. Similar solid-state association of both compounds is observed; despite different molecular conformation, they form centrosymmetric dimers linked by the intermolecular N–H…O hydrogen bonds. The conformation of two crystallographically independent molecules of 1 [with torsion angles ϕ, ψ, χ 1 ≈ (–47°, 130°, 3°), respectively] is also characteristic of other related diamides – ΔAla, ΔPhe and ΔLeu – previously studied in the solid state. To analyse whether thi…
Synthese und Strukturen neuer Eisen-Sauerstoff-Alkoxid-Cluster
2004
Der Eisen-Sauerstoff-Alkoxy-Cluster [Fe9O3(OC2H5)21]·C2H5OH kann unter unterschiedlichen Bedingungen zu Molekulen umgesetzt werden, denen alle die allgemeine Formel [Fe5O(OR)8(OR′)5] gemeinsam ist. Erwarmt man [Fe9O3(OC2H5)21]·C2H5OH in Toluol, so entsteht [Fe5O(OC2H5)13], das durch Kristallisation abgetrennt werden kann, wohingegen ein Auflosen von [Fe9O3(OC2H5)21]·C2H5OH in tert-Butylamin zum 1 : 2-Addukt [Fe5O(OC2H5)13]·2 t-Bu-NH2 fuhrt. Mit Triethyl- oder Triphenylsilanol entsteht aus [Fe9O3(OC2H5)21]·C2H5OH wieder ein Sauerstoff-Eisencluster des gleichen Motivs: [Fe5O(OC2H5)8{OSi(C2H5)3}5] bzw. [Fe5O(OC2H5)8{OSi(C6H5)3}5]. Die Molekulstruktur [Fe5O(OC2H5)8{OSi(C2H5)3}5], die uber Rontg…
Carbonyl Transition Metal Complexes of a Silaborate Ligand
1998
Reaction between three equivalents of the silaborate [NEt4][MeSiB10H12] (2) and one equivalent of [Ru3(CO)12] resulted in almost quantitative formation of the mononuclear transition metal complex [NEt4][Ru(CO)3(η5-MeSiB10H10)] (5), which was characterized by X-ray structure analysis. The trinuclear ruthenium complex [NEt4][Ru3(CO)8(η5-MeSiB10H10)] (7) was synthesized in high yield from the reaction of one equivalent of 2 and [Ru3(CO)12]. The cluster 7 reacts with two equivalents of PMe2Ph with substitution of two carbonyl groups to give the substitution product [NEt4][Ru3(CO)6(PMe2Ph)2(η5-MeSiB10H10)] (8).