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https://www.readbyqxmd.com/read/28080045/crystal-engineering-of-hand-twisted-helical-crystals
#1
Subhankar Saha, Gautam R Desiraju
A strategy is outlined for the design of hand-twisted helical crystals. The starting point in the exercise is the one-directional (1D) plastic crystal, 1,4-dibromobenzene, which is then changed to a 1D elastic crystal, exemplified by 4-bromophenyl 4'-chlorobenzoate, by introduction of a molecular synthon -O-CO- in lieu of the supramolecular synthon Br•••Br in the precursor. The 1D elastic crystals are next modified to two-directional (2D) elastic crystals, of the type 4-bromophenyl 4'-nitrobenzoate where the halogen bonding and C-H•••O hydrogen bonding are well matched...
January 12, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28068540/evidence-for-negative-charge-near-large-area-supported-graphene-in-water-a-study-of-silica-microsphere-interactions
#2
Aaron W Chen, Bing Fang, Hyunbok Lee, Alejandro L Briseno, Maria M Santore
This study addresses the electrostatic and van der Waals interactions at the aqueous interface of large area CVD graphene, 1-3 layers thick on a silica support and assessed by Raman spectroscopy to have exclusive sp2 character. Ionic strength was found to substantially alter the interactions of silica microspheres with silica-supported graphene. Particles were nonadhesive at large Debye lengths but became irreversibly adherent at reduced Debye lengths about 2nm or less. This was demonstrated to be qualitatively parallel to the influence of ionic strength on silica-silica interactions...
December 2, 2016: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/28026964/new-class-of-3d-topological-insulator-in-double-perovskite
#3
Shu-Ting Pi, Hui Wang, Jeongwoo Kim, Ruqian Wu, Yin-Kuo Wang, Chi-Ken Lu
We predict a new class of 3D topological insulators (TIs) in which the spin-orbit coupling (SOC) can more effectively generate band gap. Band gap of conventional TI is mainly limited by two factors, the strength of SOC and, from electronic structure perspective, the band gap when SOC is absent. While the former is an atomic property, the latter can be minimized in a generic rock-salt lattice model in which a stable crossing of bands at the Fermi level along with band character inversion occurs in the absence of SOC...
December 29, 2016: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28025300/linking-scales-in-sea-ice-mechanics
#4
Jérôme Weiss, Véronique Dansereau
Mechanics plays a key role in the evolution of the sea ice cover through its control on drift, on momentum and thermal energy exchanges between the polar oceans and the atmosphere along cracks and faults, and on ice thickness distribution through opening and ridging processes. At the local scale, a significant variability of the mechanical strength is associated with the microstructural heterogeneity of saline ice, however characterized by a small correlation length, below the ice thickness scale. Conversely, the sea ice mechanical fields (velocity, strain and stress) are characterized by long-ranged (more than 1000 km) and long-lasting (approx...
February 13, 2017: Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
https://www.readbyqxmd.com/read/28024094/effect-on-surface-character-and-mechanical-property-of-unsintered-hydroxyapatite-poly-l-lactic-acid-uha-plla-material-by-uv-treatment
#5
Akinori Moroi, Masaki Okuno, Go Kobayashi, Hitoshi Gamo, Izumi Serizawa, Kunio Yoshizawa, Hiroumi Ikawa, Koichiro Ueki
Materials fabricated with unsintered hydroxyapatite/poly-l-lactic acid (uHA/PLLA) exhibit biological activity and biocompatibility, but are also hydrophobic. This hydrophobicity limits the ability of cells or tissues to adhere to the surface of the material and thereby prevents the materials from exhibiting effective biological activity. In this study, we examined the effects of ultraviolet (UV) treatment on the hydrophobicity of uHA/PLLA. We compared the contact angle, mechanical strength, cell attachment, and cell differentiation capacity between untreated uHA/PLLA and uHA/PLLA treated with UV light...
December 26, 2016: Journal of Biomedical Materials Research. Part B, Applied Biomaterials
https://www.readbyqxmd.com/read/28005547/the-legal-strength-of-international-health-instruments-what-it-brings-to-global-health-governance
#6
Haik Nikogosian, Ilona Kickbusch
Public health instruments have been under constant development and renewal for decades. International legal instruments, with their binding character and strength, have a special place in this development. The start of the 21st century saw, in particular, the birth of the first World Health Organization (WHO)-era health treaties - the WHO Framework Convention on Tobacco Control (WHO FCTC) and its first Protocol. The authors analyze the potential impact of these instruments on global health governance and public health, beyond the traditional view of their impact on tobacco control...
September 4, 2016: International Journal of Health Policy and Management
https://www.readbyqxmd.com/read/27996255/different-ways-of-hydrogen-bonding-in-water-why-does-warm-water-freeze-faster-than-cold-water
#7
Yunwen Tao, Wenli Zou, Junteng Jia, Wei Li, Dieter Cremer
The properties of liquid water are intimately related to the H-bond network among the individual water molecules. Utilizing vibrational spectroscopy and modeling water with DFT-optimized water clusters (6-mers and 50-mers), 16 out of a possible 36 different types of H-bonds are identified and ordered according to their intrinsic strength. The strongest H-bonds are obtained as a result of a concerted push-pull effect of four peripheral water molecules, which polarize the electron density in a way that supports charge transfer and partial covalent character of the targeted H-bond...
December 20, 2016: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/27996246/classification-of-the-electronic-properties-of-chelating-ligands-in-cis-ll-rh-co-2-complexes
#8
Yves Canac, Christine Lepetit
By analogy to the Tolman electronic parameter, a ligand electronic parameter, referred to as L2EP, is introduced here for estimating the donating ability of chelating ligands, featuring two coordinating extremities. It is based on the average of the computed infrared stretching frequencies of CO in a series of isostructural rhodium(I)-dicarbonyl complexes, that is linearly correlated to the number x of N-heterocyclic carbene coordinating ends (x = 0, 1, or 2). The L2EP values allow the design of an unified scale for the classification of the electron donation of chelating ligands, based on an ortho-phenylene bridge substituted by two coordinating extremities, which may have a different donating character...
January 3, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/27992837/toxoplasma-infected-subjects-report-an-obsessive-compulsive-disorder-diagnosis-more-often-and-score-higher-in-obsessive-compulsive-inventory
#9
J Flegr, J Horáček
BACKGROUND: Latent toxoplasmosis, the life-long presence of dormant stages of Toxoplasma in immunoprivileged organs and of anamnestic IgG antibodies in blood, affects about 30% of humans. Infected subjects have an increased incidence of various disorders, including schizophrenia. Several studies, as well as the character of toxoplasmosis-associated disturbance of neurotransmitters, suggest that toxoplasmosis could also play an etiological role in Obsessive-Compulsive Disorder (OCD). METHODS: The aim of the present cross-sectional study performed on a population of 7471 volunteers was to confirm the association between toxoplasmosis and OCD, and toxoplasmosis and psychological symptoms of OCD estimated by the standard Obsessive-Compulsive Inventory-Revised (OCI-R)...
December 16, 2016: European Psychiatry: the Journal of the Association of European Psychiatrists
https://www.readbyqxmd.com/read/27984863/optical-properties-of-azobenzene-functionalized-self-assembled-monolayers-intermolecular-coupling-and-many-body-interactions
#10
Caterina Cocchi, Thomas Moldt, Cornelius Gahl, Martin Weinelt, Claudia Draxl
In a joint theoretical and experimental work, the optical properties of azobenzene-functionalized self-assembled monolayers (SAMs) are studied at different molecular packing densities. Our results, based on density-functional and many-body perturbation theory, as well as on differential reflectance (DR) spectroscopy, shed light on the microscopic mechanisms ruling photo-absorption in these systems. While the optical excitations are intrinsically excitonic in nature, regardless of the molecular concentration, in densely packed SAMs intermolecular coupling and local-field effects are responsible for a sizable weakening of the exciton binding strength...
December 21, 2016: Journal of Chemical Physics
https://www.readbyqxmd.com/read/27983850/computational-modeling-of-the-catalytic-cycle-of-glutathione-peroxidase-nanomimic
#11
Ramesh Kheirabadi, Mohammad Izadyar
To elucidate the role of a derivative of ebselen as a mimic of the antioxidant selenoenzyme glutathione peroxidase, density functional theory and solvent-assisted proton exchange (SAPE) were applied to model the reaction mechanism in a catalytic cycle. This mimic plays the role of glutathione peroxidase through a four-step catalytic cycle. The first step is described as the oxidation of 1 in the presence of hydrogen peroxide, while selenoxide is reduced by methanthiol at the second step. In the third step of the reaction, the reduction of selenenylsulfide occurs by methanthiol, and the selenenic acid is dehydrated at the final step...
December 29, 2016: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/27936840/social-disadvantage-and-borderline-personality-disorder-a-study-of-social-networks
#12
Joseph E Beeney, Michael N Hallquist, Allan D Clifton, Sophie A Lazarus, Paul A Pilkonis
Examining differences in social integration, social support, and relationship characteristics in social networks may be critical for understanding the character and costs of the social difficulties experienced of borderline personality disorder (BPD). We conducted an ego-based (self-reported, individual) social network analysis of 142 participants recruited from clinical and community sources. Each participant listed the 30 most significant people (called alters) in their social network, then rated each alter in terms of amount of contact, social support, attachment strength and negative interactions...
December 12, 2016: Personality Disorders
https://www.readbyqxmd.com/read/27929446/decomposition-of-intermolecular-interactions-in-the-crystal-structure-of-some-diacetyl-platinum-ii-complexes-combined-hirshfeld-aim-and-nbo-analyses
#13
Saied M Soliman, Assem Barakat
Intermolecular interactions play a vital role in crystal structures. Therefore, we conducted a topological study, using Hirshfeld surfaces and atom in molecules (AIM) analysis, to decompose and analyze, respectively, the different intermolecular interactions in six hydrazone-diacetyl platinum(II) complexes. Using AIM and natural bond orbital (NBO) analyses, we determined the type, nature, and strength of the interactions. All the studied complexes contain C-H⋯O interactions, and the presence of bond critical points along the intermolecular paths underlines their significance...
December 6, 2016: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/27927283/bond-strengths-of-porcelain-to-cobalt-chromium-alloys-made-by-casting-milling-and-selective-laser-melting
#14
Jieyin Li, Chaojie Chen, Juankun Liao, Lang Liu, Xiuhua Ye, Shiyao Lin, Jiantao Ye
STATEMENT OF PROBLEM: Cobalt-chromium (Co-Cr) alloys have been widely used for metal ceramic fixed prostheses and can be fabricated using conventionally cast or new computer-aided technology. However, the effect of different manufacturing methods on the metal-ceramic bond strength needs further evaluation. PURPOSE: The purpose of this in vitro study was to evaluate the metal-ceramic bond strength of a Co-Cr alloy made by casting, milling, and selective laser melting (SLM)...
December 4, 2016: Journal of Prosthetic Dentistry
https://www.readbyqxmd.com/read/27906492/taming-metal-fluorine-carbenoids
#15
Sebastian Molitor, Kai-Stephan Feichtner, Viktoria H Gessner
Although Li/Cl carbenoids are versatile reagents in organic synthesis, the controlled handling of the extremely reactive and labile M/F carbenoids remains a challenge. We now show that even these compounds can be stabilized and isolated in solid state, as well as in solution. Particularly the sodium and potassium compounds exhibit a remarkable stability, thus allowing the first isolation of a room-temperature-stable fluorine carbenoid. Spectroscopic, as well as DFT studies confirmed the pronounced carbenoid character, showing M-F-C interactions with elongated C-F bonds...
December 1, 2016: Chemistry: a European Journal
https://www.readbyqxmd.com/read/27906483/electrochemical-oxidation-and-radical-cations-of-structurally-non-rigid-hypervalent-silatranes-theoretical-and-experimental-studies
#16
Valery F Sidorkin, Elena F Belogolova, Yu Wang, Viatcheslav Jouikov, Evgeniya P Doronina
Using 18 silatranes XSi(OCH2 CH2 )3 N (1) as examples, the potentials of electrochemical oxidation E(0) of the hypervalent compounds of Si were calculated for the first time at the ab initio and DFT levels. The experimental peak potentials Ep (acetonitrile) show an excellent agreement (MAE=0.03) with the MP2//B3PW91 calculated E(0) (C-PCM). Radical cations of 1 reveal a stretch isomerism of the N→Si dative bond. Localization of the spin density (SD) on the substituent X and the short (s) coordination contact Si⋅⋅⋅N (dSiN <2...
December 1, 2016: Chemistry: a European Journal
https://www.readbyqxmd.com/read/27905598/dehydro-oxazole-thiazole-and-imidazole-radicals-insights-into-the-electronic-structure-stability-and-reactivity-aspects
#17
Anamika Mukhopadhyay, Lilit Jacob, Sugumar Venkataramani
DFT (U)B3LYP/cc-pVTZ and (U)M06-2X/cc-pVTZ and multireference CASSCF/cc-pVTZ level of theories have been used to investigate the electronic structure of isomeric dehydrooxazole (1b-d, 3 isomers), dehydrothiazole (2b-d, 3 isomers) and dehydroimidazole (3a-d, 4 isomers) radicals. The ground state electronic structure of each radical isomer has been confirmed by predicting their doublet excited state structure and calculating the adiabatic energy difference. The stability order of the individual isomeric radicals has been estimated through the comparison of absolute energies...
December 21, 2016: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/27904396/moisture-sensitivity-optical-mechanical-and-structural-properties-of-whey-protein-based-edible-films-incorporated-with-rapeseed-oil
#18
Sabina Galus, Justyna Kadzińska
The objective of this work is to study the effect of the rapeseed oil content on the physical properties of whey protein emulsion films. For this purpose, whey protein films with the addition of 0, 1, 2 and 3% of rapeseed oil, and glycerol as a plasticizer were obtained by the casting method. Film-forming emulsions were evaluated and compared using light scattering granulometry. The Sauter mean diameters (d32) of lipid droplets in film-forming solutions showed an increasing trend when increasing the oil volume fractions...
March 2016: Food Technology and Biotechnology
https://www.readbyqxmd.com/read/27894688/dna-and-chromosomal-damage-in-medical-workers-exposed-to-anaesthetic-gases-assessed-by-the-lymphocyte-cytokinesis-block-micronucleus-cbmn-assay-a-critical-review
#19
REVIEW
Pavel Vodicka, Ludovit Musak, Giovanni Fiorito, Veronika Vymetalkova, Ludmila Vodickova, Alessio Naccarati
The lymphocyte cytokinesis-block micronucleus (CBMN) assay has been applied in hundreds of in vivo biomonitoring studies of humans exposed either environmentally or occupationally to genotoxic chemicals. However, there is an emerging need to re-evaluate the use of MN and other biomarkers within the lymphocyte CBMN cytome assay as quantitative indicators of exposure to main classes of chemical genotoxins. The main aim of the present report is to systematically review published studies investigating the use of the lymphocyte CBMN assay to determine DNA damage in subjects exposed to anaesthetic gases...
October 2016: Mutation Research
https://www.readbyqxmd.com/read/27889363/new-tools-for-the-hydromorphological-assessment-and-monitoring-of-european-streams
#20
M Rinaldi, B Belletti, M Bussettini, F Comiti, B Golfieri, B Lastoria, E Marchese, L Nardi, N Surian
Hydromorphological stream assessment has significantly expanded over the last years, but a need has emerged from recent reviews for more comprehensive, process-based methods that consider the character and dynamics of the river with greater accuracy. With this as a focus, a series of hydromorphological tools have been developed and/or further extended in Europe within the context of the REFORM (REstoring rivers FOR effective catchment Management) project. The aim of this paper is to present the set of REFORM hydromorphological assessment methods and, based on some examples of their application, to illustrate and discuss their synergic use, specific features, limitations and strengths...
November 23, 2016: Journal of Environmental Management
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