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Molecular Arrangement (molecular + arrangement)
Selected AbstractsMolecular Arrangement of Fatty Acids at the Solid,Liquid Interface Visualized by Chemical DecorationCHEMPHYSCHEM, Issue 5 2003Stephanie Hoeppener Dr. Finding finely formed fat: A method to visualize the carboxylic groups of a highly ordered fatty acid template layer (see picture) by utilizing small probe molecules is demonstrated. STM investigations of the decorated surface strongly indicate a head-to-head arrangement of the fatty acid molecules at the solid,liquid interface. [source] Systematic Investigation of Molecular Arrangements and Solid-State Fluorescence Properties on Salts of Anthracene-2,6-disulfonic Acid with Aliphatic Primary AminesCHEMISTRY - A EUROPEAN JOURNAL, Issue 33 2009Yuji Mizobe Dr. Abstract Organic salts of anthracene-2,6-disulfonic acid (ADS) with a wide variety of primary amines have been fabricated, and their arrangements of anthracene molecules and solid-state fluorescence properties investigated. Single-crystal X-ray studies reveal that the salts show seven types of crystal forms and corresponding molecular arrangements of anthracene moieties depending on the amine, while anthracene shows only one form and arrangement in the solid state. Depending on the molecular arrangements, the ADS salts exhibit various solid-state fluorescence properties: spectral shift (30,nm) and suppression and enhancement of the fluorescence intensity. Especially the ADS salt with n -heptylamine (nHepA), which shows discrete anthracene moieties in the crystal, exhibits the highest quantum yield (,F=46.1±0.2,%) in the series of ADS salts, which exceeds that of anthracene crystal (,F=42.9±0.2,%). From these systematic investigations on the arrangements and the solid-state properties, the following factors are essential for high fluorescence quantum yield in the solid state: prevention of contact between , planes of anthracene moieties and immobilization of anthracene rings. In addition, such organic salts have potential as a system for modulating the molecular arrangements of fluorophores and the concomitant solid-state properties. Thus, systematic investigation of this system constructs a library of arrangements and properties, and the library leads to remarkable strategies for the development of organic solid materials. [source] String Fit: a new structurally oriented X-ray and neutron reflectivity evaluation techniqueJOURNAL OF APPLIED CRYSTALLOGRAPHY, Issue 3 2001Erich Politsch A novel method for the analysis of neutron and X-ray reflectivity measurements is presented. In contrast to existing methods, the new data fitting approach is structurally oriented and therefore only requires information about the chemical structure of studied molecules and no other ad hoc assumptions. Apart from the inversion of reflectivity into scattering length density profile, the inversion of scattering length density profile into molecular arrangement is addressed systematically for non-trivial molecular conformations for the first time. This includes the calculation of structural characteristics, such as radius of gyration or chain order parameters, based on measured reflectograms. Another important option is the possibility to evaluate simultaneously neutron and X-ray reflectograms of a given sample. For better convergence, especially for complex simultaneous evaluations, an effective extension of the normally used least-squares deviation function is introduced. Different simulated molecular ensembles are used to illustrate the features of the new approach; typically, excellent agreement between the simulated starting and final deduced data sets is achieved. [source] Crystal growth rate dispersion modeling using morphological population balanceAICHE JOURNAL, Issue 9 2008Cai Y. Ma Abstract Crystal growth in solution is a surface-controlled process. The variation of growth rates of different crystal faces is considered to be due to the molecular arrangement in the crystal unit cell as well as the crystal surface structures of different faces. As a result, for some crystals, the growth rate for a specific facet is not only a function of supersaturation, but also dependent on some other factors such as its size and the lattice spread angle. This phenomenon of growth rate dispersion (GRD) or fluctuation has been described in literature to have attributed to the formation of some interesting and sophisticated crystal structures observed in experimental studies. In this article, GRD is introduced to a recently proposed morphological population balance model to simulate the dynamic evolution of crystal size distribution in each face direction for the crystallization of potash alum, a chemical that has been reported to show GRD phenomenon and sophisticated crystal structures. The GRD is modeled as a function of the effective relative supersaturation, which is directly related to crystal size, lattice spread angle, relative supersaturation, and solution temperature. The predicted results clearly demonstrated the significant effect of GRD on the shape evolution of the crystals. © 2008 American Institute of Chemical Engineers AIChE J, 2008 [source] Introductory studies on the growth and characterization of carotenoid solids: an approach to carotenoid solid engineeringJOURNAL OF RAMAN SPECTROSCOPY, Issue 6-7 2001Yuzo Mori Solids of seven all- trans isomeric carotenoids, ,-carotene, ,-apo-8,-carotenal, astaxanthin, canthaxanthin, spheroidene, lycopene and zeaxanthin, were studied in the forms of KBr disks, aggregates, thin films and single crystals in an effort to understand and control the molecular arrangement of the solids. Optical absorption and resonance Raman scattering were adopted to characterize the arrangements. Card-packed arrangements and head-to-tail arrangements were realized by changing either the end groups or the growth process. These studies, which reveal the elementary engineering of solid growth and its characterization, may open up carotenoid solid engineering to develop useful applications of the materials in the fields of electronics, photonics and mechanical engineering. Copyright © 2001 John Wiley & Sons, Ltd. [source] Redetermination of the crystal structure of ,-copper phthalocyanine grown on KClACTA CRYSTALLOGRAPHICA SECTION B, Issue 3 2003Akitaka Hoshino The crystal structure of a polymorph of copper phthalocyanine (CuPc) grown on a KCl substrate is redetermined by transmission electron diffraction. It has a triclinic unit cell containing one molecule; the crystal does not have a herringbone-type molecular arrangement, which is a common packing mode of planar phthalocyanines. The molecular packing is determined by the diffraction intensity with the aid of the calculation of molecular packing energy. One of the striking features of this polymorph is its stacking mode within a molecular column: the molecular stacking direction projected on a molecular plane is different by an angle of about 45° from that of the ,-modifications of platinum phthalocyanine (PtPc) and metal-free phthalocyanine (H2Pc). A powder X-ray diffraction profile calculated for the polymorph agrees well with that of so-called ,-CuPc and Rietveld analysis for ,-CuPc indicates that the CuPc crystals grown on KCl are actually ,-CuPc; hence, ,-CuPc is not isostructural with either ,-PtPc or ,-H2Pc. On the basis of the present results and the reported crystal structures of the planar phthalocyanines that form molecular columns, the polymorphs of the phthalocyanines can be classified into four types distinguished by the molecular stacking mode within the column: ,(×)-, ,(+)-, ,(×)- and ,(+)-types. [source] Isostructural Materials Achieved by Using Structurally Equivalent Donors and Acceptors in Halogen-Bonded CocrystalsCHEMISTRY - A EUROPEAN JOURNAL, Issue 2 2008Dominik Cin Abstract We demonstrate the supramolecular and structural equivalence of two halogen-bond donors (I and Br) and three acceptors (O, NH and S) through the synthesis of seven isostructural halogen-bonded cocrystals, involving six different molecules: 1,4-dibromo- and 1,4-diiodotetrafluorobenzene (donors) and thiomorpholine, thioxane, morpholine, and piperazine (acceptors). The formation of isostructural cocrystals indicates how cocrystallization may be used to overcome shape and functional group dissimilarities that control molecular arrangement in the solid state. The differences in composition between the seven isostructural cocrystals directly affect the strength and nature of halogen bonds between their constituents, allowing the systematic variation of cocrystal physical properties, in particular the melting point, without affecting their crystal structure. Replacement of each O or S halogen-bond acceptor with an NH group provided an approximate 70,°C increase in melting point, whereas the replacement of I with Br as the halogen-bond donor lowered the melting point of the resulting solid by a similar amount. [source] Synthesis and Properties of Brominated 6,6,-Dimethyl-[2,2,-bi-1H -indene]-3,3,-diethyl-3,3,-dihydroxy-1,1,-dionesCHINESE JOURNAL OF CHEMISTRY, Issue 7 2010Yong Chen Abstract Photochromic 6-bromomethyl-6,-methyl-[2,2,-bi-1H -indene]-3,3,-diethyl-3,3,-dihydroxy-1,1,-dione (2), 6,6,- bis(bromomethyl)-[2,2,-bi-1H -indene]-3,3,-diethyl-3,3,-dihydroxy-1,1,-dione (3) and 6,6,-bis(dibromomethyl)-[2,2,- bi-1H -indene]-3,3,-diethyl-3,3,-dihydroxy-1,1,-dione (4) have been synthesized from 6,6,-dimethyl-[2,2,-bi-1H - indene]-3,3,-diethyl-3,3,-dihydroxy-1,1,-dione (1). The single crystal of 4 was obtained and its crystal structure was analyzed. The results indicate that in crystal 4, molecular arrangement is defective tightness compared with its precursor 1. Besides, UV-Vis absorption spectra in CH2Cl2 solution, photochromic and photomagnetic properties in solid state of 2, 3 and 4 were also investigated. The results demonstrate that when the hydrogen atoms in the methyl group on the benzene rings of biindenylidenedione were substituted by bromines, its properties could be affected considerably. [source] Self-Assembled Nanostructures: Role of Water in Directing Diphenylalanine Assembly into Nanotubes and Nanowires (Adv. Mater.ADVANCED MATERIALS, Issue 5 20105/2010) The controllable assembly behavior of diphenylalanine molecules to form nanowires (NWs) and nanotubes (NTs) and their structural details are presented. Hyotcherl Ihee, Sang Ouk Kim and co-workers show on p. 583 that the nanoscale morphologies are closely related to molecular arrangements of diphenylalanine as revealed by Rietveld refinement of powder X-ray diffraction patterns and electron-density distributions in NTs and NWs via the maximum entropy method analysis. [source] Role of Water in Directing Diphenylalanine Assembly into Nanotubes and NanowiresADVANCED MATERIALS, Issue 5 2010Jangbae Kim The controllable assembly behavior of diphenylalanine molecules to form nanowires (NWs) and nanotubes (NTs) and their structural details are presented (see figure). The nanoscale morphologies are closely related to molecular arrangements of diphenylalanine as revealed by Rietveld refinement of powder X-ray diffraction patterns and electron-density distributions in NTs and NWs via the maximum entropy method analysis. [source] Systematic Investigation of Molecular Arrangements and Solid-State Fluorescence Properties on Salts of Anthracene-2,6-disulfonic Acid with Aliphatic Primary AminesCHEMISTRY - A EUROPEAN JOURNAL, Issue 33 2009Yuji Mizobe Dr. Abstract Organic salts of anthracene-2,6-disulfonic acid (ADS) with a wide variety of primary amines have been fabricated, and their arrangements of anthracene molecules and solid-state fluorescence properties investigated. Single-crystal X-ray studies reveal that the salts show seven types of crystal forms and corresponding molecular arrangements of anthracene moieties depending on the amine, while anthracene shows only one form and arrangement in the solid state. Depending on the molecular arrangements, the ADS salts exhibit various solid-state fluorescence properties: spectral shift (30,nm) and suppression and enhancement of the fluorescence intensity. Especially the ADS salt with n -heptylamine (nHepA), which shows discrete anthracene moieties in the crystal, exhibits the highest quantum yield (,F=46.1±0.2,%) in the series of ADS salts, which exceeds that of anthracene crystal (,F=42.9±0.2,%). From these systematic investigations on the arrangements and the solid-state properties, the following factors are essential for high fluorescence quantum yield in the solid state: prevention of contact between , planes of anthracene moieties and immobilization of anthracene rings. In addition, such organic salts have potential as a system for modulating the molecular arrangements of fluorophores and the concomitant solid-state properties. Thus, systematic investigation of this system constructs a library of arrangements and properties, and the library leads to remarkable strategies for the development of organic solid materials. [source] Contraction Process of an Electroactive Actuator Based on a One Microsecond Atomistic Molecular Dynamics SimulationCHEMISTRY - A EUROPEAN JOURNAL, Issue 9 2007David Zanuy Dr. Abstract The contraction process of an electroactive actuator constituted by calix[4]arene units and quaterthiophene segments has been investigated at the microscopic level by using atomistic molecular dynamics simulations in dichloromethane solution using explicit solvent molecules. Results derived from a 1,,s trajectory of the oxidized and deprotonated actuator indicate that the contraction occurs through a non-concerted mechanism in which each actuating units present in the system behave independently. The efficiency of the contraction process can be reduced by the presence of secondary conformational transitions in the calix[4]arene scaffolds. Accordingly, the drastic reduction of the molecular length expected during the contraction process can be limited by such transitions, which involve the rotational isomerism of a phenolate ring. However, such type of conformational transitions does not compromise the actuator power due to its intrinsic capacity to adopt compact molecular arrangements. On the other hand, the rate of the contraction process is influenced by the presence of solvent molecules, which have been found to reduce it by a factor of about 1000. [source] | ||||||||||||||||||||||