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https://www.readbyqxmd.com/read/28726935/strength-character-and-directionality-of-halogen-bonds-involving-cationic-halogen-bond-donors
#1
Kevin E Riley, Khanh-An Tran
Halogen bonds involving cationic halogen bond donors and anionic halogen bond acceptors have recently been recognized as being important in stabilizing the crystal structures of many salts. Theoretical characterization of these types of interactions, most importantly in terms of their directionality, has been limited. Here we generate high-quality symmetry adapted perturbation theory potential energy curves of a H3N-C[triple bond, length as m-dash]C-Br(+)Cl(-) model system in order to characterize halogen bonds involving charged species, in terms of contributions from electrostatics, exchange, induction, and dispersion, with special emphasis on analyzing contributions that are most responsible for the directionality of these interactions...
July 20, 2017: Faraday Discussions
https://www.readbyqxmd.com/read/28686029/8ocb-and-8cb-liquid-crystals-confined-in-nanoporous-alumina-effect-of-confinement-on-the-structure-and-dynamics
#2
Aristoula Selevou, George Papamokos, Martin Steinhart, George Floudas
The effect of oxygen substitution is studied in two homologous compounds of n-cyanobiphenyls with n = 8 in the bulk and under confinement within self-ordered nanoporous alumina (AAO). Oxygen substitution in 8OCB increases the dipole moment and stabilizes the crystalline, smectic, and nematic phases to higher temperatures relative to 8CB. Within their smectic- A (SmA) phase both 8CB and 8OCB behave as weak viscoelastic solids with low shear moduli reflecting the underlying supramolecular defect structure. Dielectric spectroscopy assisted by DFT calculations identified strong dipolar associations within the isotropic phases characterized by a Kirkwood-Fröhlich interaction parameter, g ∼ 0...
July 20, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28682376/%C3%AF-backbonding-and-non-covalent-interactions-in-the-johnphos-and-polyfluorothiolate-complexes-of-gold-i
#3
Guillermo Moreno-Alcántar, Kristopher Hess, José Manuel Guevara-Vela, Tomás Rocha-Rinza, Ángel Martín Pendás, Marcos Flores-Álamo, Hugo Torrens
We studied the influence of changing the degree of fluorination in eight new gold(i) derivatives containing both JohnPhos phosphine and polyfluorinated thiolates: [Au(SRF)(JPhos)], JPhos = P(C6H4-C6H5)(t-But)2 and RF = C6F5 (1), C6HF4 (2), C6H3F2-3,5 (3), C6H3F2-2,4 (4), C6H4F-2 (5), C6H4F-3 (6), C6H4F-4 (7) and CF3 (8). We determined the molecular and crystal structures of all new compounds by single crystal X-ray diffraction. Later, we characterised the chemical bonding scenario with quantum chemical topology tools, specifically the Quantum Theory of Atoms in Molecules (QTAIM) and the analysis of the NCI-index...
July 6, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28676658/band-structure-of-topological-insulator-bisbte1-25se1-75
#4
H Lohani, P Mishra, A Banerjee, K Majhi, R Ganesan, U Manju, D Topwal, P S Anil Kumar, B R Sekhar
We present our angle resolved photoelectron spectroscopy (ARPES) and density functional theory results on quaternary topological insulator (TI) BiSbTe1.25Se1.75 (BSTS) confirming the non-trivial topology of the surface state bands (SSBs) in this compound. We find that the SSBs, which are are sensitive to the atomic composition of the terminating surface have a partial 3D character. Our detailed study of the band bending (BB) effects shows that in BSTS the Dirac point (DP) shifts by more than two times compared to that in Bi2Se3 to reach the saturation...
July 4, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28671704/charge-transfer-states-in-triazole-linked-donor-acceptor-materials-strong-effects-of-chemical-modification-and-solvation
#5
Paul Kautny, Florian Glöcklhofer, Thomas Kader, Jan-Michael Mewes, Berthold Stöger, Johannes Fröhlich, Daniel Lumpi, Felix Plasser
A series of 1,2,3-triazole linked donor-acceptor chromophores are prepared by Click Chemistry from ene-yne starting materials. The effects of three distinct chemical variations are investigated: enhancing the acceptor strength through oxidation of the sulphur atom, alteration of the double bond configuration, and variation of the triazole substitution pattern. A detailed photophysical characterization shows that these alterations have a negligible effect on the absorption while dramatically altering the emission wavelengths...
July 21, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28662332/magnetic-propulsion-of-recyclable-catalytic-nanocleaners-for-pollutant-degradation
#6
José García-Torres, Albert Serrà, Pietro Tierno, Xavier Alcobé, Elisa Vallés
Electrochemically fabricated magnetic mesoporous CoNi@Pt nanorods are excellent nanomotors with controlled magnetic propulsion and excellent catalytic properties. The core-shell structure allows a double functionality: (i) controlled motion of the nanorods by applying rotating magnetic fields at different frequencies and field strengths and (ii) effective catalytic activity of the platinum shell for reactions involving sodium borohydride. The structure and magnetic properties of the CoNi core are not modified by the presence of the Pt shell...
July 19, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28657710/graphene-based-functional-architectures-sheets-regulation-and-macrostructure-construction-toward-actuators-and-power-generators
#7
Huhu Cheng, Yaxin Huang, Gaoquan Shi, Lan Jiang, Liangti Qu
Graphene, with large delocalized π electron cloud on a two-dimensional (2D) atom-thin plane, possesses excellent carrier mobility, large surface area, high light transparency, high mechanical strength, and superior flexibility. However, the lack of intrinsic band gap, poor dispersibility, and weak reactivity of graphene hinder its application scope. Heteroatom-doping regulation and surface modification of graphene can effectively reconstruct the sp(2) bonded carbon atoms and tailor the surface chemistry and interfacial interaction, while microstructure mediation on graphene can induce the special chemical and physical properties because of the quantum confinement, edge effect, and unusual mass transport process...
June 28, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/28630573/effects-of-suspended-moxibustion-on-delayed-onset-muscle-soreness-a-randomized-controlled-double-blind-pilot-study
#8
Ding Meng, Dong Xiaosheng, Wang Xuhui, Wang Xu, Zhang Xijin
The objective of this study was to investigate the effects of suspended moxibustion upon tender point on delayed onset muscle soreness. The study was a randomized double-blind controlled trial with 50 subjects in each group. Subjects in moxibustion group received suspended moxibustion upon tender point (by palpation) twice. The controls received no treatment. Each subject received treatments twice, 24 hr and 48 hr after the delayed onset muscle soreness induction. The measurements of Pain Visual Analog Scale, maximum isometric muscle strength and circumference were made immediately after delayed onset muscle soreness induction, before and after every treatment session and 72 hr after delayed onset muscle soreness induction...
June 2017: Journal of Sports Science & Medicine
https://www.readbyqxmd.com/read/28628184/trends-of-intramolecular-hydrogen-bonding-in-substituted-alcohols-a-deeper-investigation
#9
Lucas J Karas, Patrick R Batista, Renan V Viesser, Cláudio F Tormena, Roberto Rittner, Paulo R de Oliveira
Intramolecular hydrogen bonding (IAHB) is one of the most important intramolecular interactions and a critical element in adopted molecular arrangements. Moreover, slight substitution in a molecule can affect its strength to a great extent. It is well established that alkyl groups play a positive role in IAHB strength. However, the effects that drive it are specific to each system. To investigate the influence of IAHB and its strength dependency on different acyclic compounds, the conformational preferences of propane-1,3-diol, 3-methoxypropan-1-ol, 3-ethoxypropan-1-ol, 3-isopropoxypropan-1-ol, 3-(tert-butoxy)propan-1-ol, butane-1,3-diol, 3-methoxybutan-1-ol, 3-methylbutane-1-diol, and 3-methoxy-3-methylbutan-1-ol were evaluated experimentally using infrared spectroscopy theoretically supported by topological and natural bond orbital analyses...
June 28, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28601644/functional-characteristics-wettability-properties-and-cytotoxic-effect-of-starch-film-incorporated-with-multi-walled-and-hydroxylated-multi-walled-carbon-nanotubes
#10
Mahdiyar Shahbazi, Ghadir Rajabzadeh, Shahnaz Sotoodeh
Two types of multi-walled carbon nanotubes (CNT and CNT-OH) at different levels (0.1-0.9wt%) were introduced into starch matrix in order to modify its functional properties. The optimum concentration of each nanotube was selected based on the results of water solubility, water permeability and mechanical experiments. The physico-mechanical data showed that CNT up to 0.7wt% led to a notable increase in water resistance, water barrier property and tensile strength, whilst regarding CNT-OH, these improvements found at 0...
June 8, 2017: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/28584721/character-strengths-social-anxiety-and-physiological-stress-reactivity
#11
Tingting Li, Wenjie Duan, Pengfei Guo
In this paper, the effects of character strengths on the physiological reactivity to social anxiety induced by the Trier Social Stress Task were reported. On the basis of their scores in the Chinese Virtues Questionnaire, 30 college students were assigned to either high- (n = 15) or low-character-strength (n = 15) groups. Their psychological stress and physiological data across three laboratory stages (namely, baseline, stress exposure, and post-stress) were collected. Results indicated that individuals with high character strengths exhibited rapid cardiovascular recovery from baseline to post-stress even if high- and low-character-strength groups showed similar patterns of cardiovascular arousal in response to the stress at baseline and stress exposure...
2017: PeerJ
https://www.readbyqxmd.com/read/28580035/acetic-acid-ketonization-over-fe3o4-sio2-for-pyrolysis-bio-oil-upgrading
#12
James A Bennett, Christopher M A Parlett, Mark A Isaacs, Lee J Durndell, Luca Olivi, Adam F Lee, Karen Wilson
A family of silica-supported, magnetite nanoparticle catalysts was synthesised and investigated for continuous-flow acetic acid ketonisation as a model pyrolysis bio-oil upgrading reaction. The physico-chemical properties of Fe3O4/SiO2 catalysts were characterised by using high-resolution transmission electron microscopy, X-ray absorption spectroscopy, X-ray photo-electron spectroscopy, diffuse reflectance infrared Fourier transform spectroscopy, thermogravimetric analysis and porosimetry. The acid site densities were inversely proportional to the Fe3O4 particle size, although the acid strength and Lewis character were size-invariant, and correlated with the specific activity for the vapour-phase acetic ketonisation to acetone...
May 10, 2017: ChemCatChem
https://www.readbyqxmd.com/read/28578273/biomimetic-mineralized-hierarchical-hybrid-scaffolds-based-on-in-situ-synthesis-of-nano-hydroxyapatite-chitosan-chondroitin-sulfate-hyaluronic-acid-for-bone-tissue-engineering
#13
Yimin Hu, Jingdi Chen, Tiantang Fan, Yujue Zhang, Yao Zhao, Xuetao Shi, Qiqing Zhang
Biomimetic mineralized hybrid scaffolds are widely used as natural bone substitute materials in tissue engineering by mimicking vital characters of extracellular matrix (ECM). However, the fabrication of hybrid scaffolds with suitable mechanical properties and good biocompatibility remains a challenge. To solve the problems mentioned above, biomimetic calcium phosphate mineralized organic-inorganic hybrid scaffold composed of nano hydroxyapatite (nHAP), Chitosan (CS), Chondroitin sulfate (CSA) and hyaluronic acid (HA) with hierarchical micro/nano structures was successfully developed...
May 25, 2017: Colloids and Surfaces. B, Biointerfaces
https://www.readbyqxmd.com/read/28573722/combined-effect-of-ph-and-heating-conditions-on-the-physical-properties-of-alaska-pollock-surimi-gels
#14
Myeong Gi Lee, Won Byong Yoon, Jae W Park
Physical properties of Alaska pollock surimi paste were investigated as affected by pH (4.0 and 6.0-10.0) and heating conditions (slow and fast). The highest values of gel strength and deformability, as shown by breaking force and penetration distance, were obtained at pH 7.5-8.0, while the lowest values were at pH 10.0 followed by pH 6.0 and pH 6.5, respectively. Two-step slow heating process increased the breaking strength value nearly two times higher than one-step fast heating. The effect of pH was strikingly high at pH 7...
June 2017: Journal of Texture Studies
https://www.readbyqxmd.com/read/28556507/modified-headspace-solid-phase-microextraction-for-the-determination-of-quantitative-relationships-between-components-of-mixtures-consisting-of-alcohols-esters-and-ethers-impact-of-the-vapor-pressure-difference-of-the-compounds
#15
Andrzej Lech Dawidowicz, Joanna Szewczyk, Michal P Dybowski
The quantitative relationship between analytes established by the headspace solid-phase microextraction procedure for multicomponent mixtures depends not only on the character and strength of interactions of individual components with solid-phase microextraction fiber but also on their vapor pressure in the applied headspace solid-phase microextraction system. This study proves that vapor pressure is of minor importance when the sample is dissolved/suspended in a low-volatility liquid of the same physicochemical character as that of the used solid phase microextraction fiber coating...
May 27, 2017: Journal of Separation Science
https://www.readbyqxmd.com/read/28546596/is-the-support-that-dental-registrants-in-difficulty-receive-from-postgraduate-dental-teams-and-other-sources-adequate
#16
M Pearce, S J Agius, J Macfarlane, N Taylor
Objective The aim of this research was to investigate the views of dental registrants in difficulty (DRiDS) on the support they received from postgraduate dental teams (PgDT) in Health Education England (HEE) and other sources. These data were complemented by the views of those appointed from the PgDT to support them on the service they provide.Method Qualitative data were collected by recording one-to-one semi structured telephone interviews, lasting approximately 30 minutes, with registrants in difficulty and supporters purposefully sampled from across England and Wales...
May 26, 2017: British Dental Journal
https://www.readbyqxmd.com/read/28521251/the-protective-effect-of-character-maturity-in-child-aggressive-antisocial-behavior
#17
Nóra Kerekes, Örjan Falk, Sven Brändström, Henrik Anckarsäter, Maria Råstam, Björn Hofvander
BACKGROUND: Childhood aggressive antisocial behavior (CD) is one of the strongest predictors of mental health problems and criminal behavior in adulthood. The aims of this study were to describe personality profiles in children with CD, and to determine the strength of association between defined neurodevelopmental symptoms, dimensions of character maturity and CD. METHODS: A sample of 1886 children with a close to equal distribution of age (9 or 12) and gender, enriched for neurodevelopmental and psychiatric problems were selected from the nationwide Child and Adolescent Twin Study in Sweden...
July 2017: Comprehensive Psychiatry
https://www.readbyqxmd.com/read/28483975/developmental-disruption-of-recurrent-inhibitory-feedback-results-in-compensatory-adaptation-in-the-renshaw-cell-motor-neuron-circuit
#18
Anders Enjin, Sharn Perry, Markus M Hilscher, Chetan Nagaraja, Martin Larhammar, Henrik Gezelius, Anders Eriksson, Katarina E Leão, Klas Kullander
When activating muscles, motor neurons in the spinal cord also activate Renshaw cells, which provide recurrent inhibitory feedback to the motor neurons. The tight coupling with motor neurons suggests that Renshaw cells have an integral role in movement, a role that is yet to be elucidated. Here we used the selective expression of the nicotinic cholinergic receptor alpha 2 (Chrna2) in mice to genetically target the vesicular inhibitory amino acid transporter (VIAAT) in Renshaw cells. Loss of VIAAT from Chrna2(Cre) expressing Renshaw cells did not impact any aspect of drug-induced fictive locomotion in the neonatal mouse, nor did it change gait, motor coordination or grip strength in adult mice of both sexes...
May 8, 2017: Journal of Neuroscience: the Official Journal of the Society for Neuroscience
https://www.readbyqxmd.com/read/28482223/biological-effects-of-%C3%AE-adrenergic-phentolamine-on-erythrocyte-hemeprotein-molecular-insights-from-biorecognition-behavior-protein-dynamics-and-flexibility
#19
Wei Peng, Fei Ding, Yu-Kui Peng, Yong Xie
Phentolamine is one of the most representative nonselective α-adrenoreceptor blocking agents, which have been proved to be owned various pharmacological actions. Unfortunately, whether erythrocytes in the veins intervene in biological behaviors of such drug are largely obscured. With the aid of multiple biophysical techniques, this scenario was to detailed explore the potential biorecognition between phentolamine and the hemeprotein in the cytosol of erythrocytes, and the influences of dynamic characters of protein during the bioreaction...
June 2017: Journal of Photochemistry and Photobiology. B, Biology
https://www.readbyqxmd.com/read/28479940/interrogating-the-lewis-acidity-of-metal-sites-in-beta-zeolites-with-15-n-pyridine-adsorption-coupled-with-mas-nmr-spectroscopy
#20
William R Gunther, Vladimir K Michaelis, Robert G Griffin, Yuriy Román-Leshkov
The Lewis acidity of isolated framework metal sites in Beta zeolites was characterized with (15)N isotopically labeled pyridine adsorption coupled with magic-angle spinning nuclear magnetic resonance (MAS NMR) spectroscopy. The (15)N chemical shift of adsorbed pyridine was found to scale with the acid character of both Lewis (Ti, Hf, Zr, Nb, Ta, and Sn) and Brønsted (B, Ga, and Al) acidic heteroatoms. The (15)N chemical shift showed a linear correlation with Mulliken electronegativity of the metal center in the order Ti < Hf < Zr < Nb < Ta < Sn < H(+)...
December 22, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
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