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Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry

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https://www.readbyqxmd.com/read/29776003/the-vcd-pattern-of-the-%C3%AE-c-o-bands-in-isoindolinones
#1
Joanna Ewa Rode, Krzysztof Lyczko, Magdalena Jawiczuk, Robert Kawęcki, Wojciech Stańczyk, Agnieszka Jaglińska, Jan Cz Dobrowolski
The IR and VCD spectra of both enantiomers of Me, iPr, nBu, Ph and CH2Ph substituted isoindolinones in solution and KBr pellets were measured and interpreted with DFT calculations. The spectra in solution revealed no important differences in the C=O stretching vibration region while the interpretation of very distinct spectra taken in pellets required determining the crystal structures. The studied compounds crystallized in the P212121 (Me, iPr, CH2Ph), P31 (nBu), and P21 (Ph) space groups. We found that the quality of simulated spectra strongly depends on the substituent, the structure of the molecular cluster assumed, basis set, and use of the dispersion correction...
May 18, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29774636/formation-of-supramolecular-clusters-at-the-interface-of-zeolite-x-following-the-adsorption-of-rare-earth-cations-and-their-impact-on-the-macroscopic-properties-of-the-zeolite
#2
Roberta Guzzinati, Elena Sarti, Martina Catani, Valentina Costa, Antonella Pagnoni, Annalisa Martucci, Elisa Rodeghero, Donatella Capitani, Massimiliana Pietrantonio, Alberto Cavazzini, Luisa Pasti
The adsorption behavior of neodymium (Nd3+) and yttrium (Y3+) cations on synthetic FAU zeolite 13X in its sodium form (Na13X) has been investigated by means of an approach based on both macroscopic (namely, adsorption isotherm determination and thermal analysis) and microscopic measurements (including solid-state NMR spectroscopy and X-ray powder diffraction). The multidisciplinary study has revealed some unexpected features. Firstly, adsorption constants of cations are not correlated to their ionic radii (or hydration enthalpy)...
May 18, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29770999/paramagnetic-metal-ion-dopants-as-polarization-agents-for-dnp-nmr-spectroscopy-in-inorganic-solids
#3
Tanmoy Chakrabrty, Nir Goldin, Akiva Feintuch, Lothar Houben, Michal Leskes
Dynamic nuclear polarization (DNP), a technique in which the high electron spin polarization is transferred to surrounding nuclei via microwaves irradiation, equips solid state NMR spectroscopy with unprecedented sensitivity. The most commonly used polarization agents for DNP are nitroxide radicals. However, their applicability to inorganic materials is mostly limited to surface detection. Paramagnetic metal ions were recently introduced as alternatives for nitroxides. Doping inorganic solids with paramagnetic ions can be used to tune material properties and introduces endogenous DNP agents that can potentially provide sensitivity in the particles' bulk and surface...
May 17, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29770540/efficient-adsorption-characteristics-of-pristine-and-silver-doped-graphene-oxide-towards-contaminants-a-novel-approach-to-water-purification-mechanism
#4
Tanveer Hussain, Puspamitra Panigrahi, Ashok Kumar Dhinakaran, Yuvaraj Sekar, Rajeev Ahuja
In this work, we have investigated the potential of pristine and silver (Ag) functionalized graphene oxide monolayers GO (GO-Ag) as efficient membranes for water filtration and separation. Our first principles calculation based on density functional theory (DFT) reveled the hydrophilic nature of GO surfaces. The phonon frequency calculations within density functional perturbation theory (DFPT) confirmed the stability of GO sheets in the aqueous medium. Van der Waals corrected binding energies of GO sheet towards the heavy metals predicts that even pristine GO sheets would be completely impermeable to various heavy metals like arsenic (As) and lead (Pb)...
May 16, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29768716/ir-raman-and-vibrational-optical-activity-spectra-of-methyl-glycidate-in-chloroform-and-water-the-clusters-in-a-liquid-solvation-model
#5
Yunjie Xu, Angelo Shehan Perera, Joseph Cheramy, Christian Merten, Javix Thomas
Solvent effects, in particular those involving water as the solvent, are of significant interest to chemistry and physics communities. IR, vibrational circular dichroism (VCD), Raman, and Raman optical activity (ROA) spectra of methyl glycidate in two very different solvents, namely CCl4 and water, have been measured experimentally and simulated theoretically. While the observed spectra in CCl4 could be well modelled using the polarizable continuum model for the solvent, the situation is much different in water...
May 16, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29763524/separating-extreme-ph-gradients-using-amphiphilic-copolymer-membranes
#6
Lorena Ruiz-Pérez, Claire Hurley, Salvador Tomás, Giuseppe Battaglia
Polymeric vesicles, also called polymersomes, are highly efficient biomimetic systems. They can generate compartmentalized volumes at the nanoscale supported by synthetic amphiphilic membranes that closely mimic their biological counterparts. Membrane permeability and the ability to separate extreme pH gradients is a crucial condition a successful biomimetic system must meet. We show polymersomes formed by non-ionic polybutadiene-b-polyethylene oxide (PBd-b-PEO) amphiphilic block copolymers engineer robust and stable membranes that are able able to sustain pH gradients of 10 for a minimum of 8 days...
May 15, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29762888/employing-theories-far-beyond-their-limits-linear-dichroism-theory
#7
Thomas Günter Mayerhöfer
Using linear polarized light, it is possible in case of ordered structures, such as stretched polymers or single crystals, to determine the orientation of the transition moments of electronic and vibrational transitions. This not only helps to resolve overlapping bands, but also assigning the symmetry species of the transitions and to elucidate the structure. To perform spectral evaluation quantitatively, a sometimes "Linear Dichroism Theory" called approach is very often used. This approach links the relative orientation of the transition moment and polarization direction to the quantity absorbance...
May 15, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29750854/luminescence-augmentation-in-photo-stable-copper-nanoclusters-through-the-formation-of-protein-corona-like-assemblies
#8
Saptarshi Mukherjee, Nirmal Kumar Das, Subhajit Chakraborty, Madhumita Mukherjee
In the present study, interactions of synthesized Copper Nanoclusters (CuNCs) with a model transport protein, Human Serum Albumin (HSA) have been systematically investigated by using various spectroscopic approaches. This interaction gives rise to the formation of a "protein-corona" like assemblies. The luminescence properties (both steady-state and time-resolved) have been enhanced due to gradual adsorption of the protein on the surface of the NCs. The associated thermodynamics and binding parameters have been estimated resorting to luminescent experimental techniques as well as ITC studies, which suggests that a monolayer coverage of CuNCs by HSA molecules and every NC is surrounded by (4±1) protein molecules...
May 11, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29749063/evaluation-of-influence-of-synthesis-conditions-on-single-crystal-surface-of-interdigitated-metal-organic-frameworks-by-atomic-force-microscopy
#9
Yoshinobu Kamakura, Nobuhiko Hosono, Aya Terashima, Susumu Kitagawa, Hirofumi Yoshikawa, Daisuke Tanaka
Metal-organic frameworks (MOFs) containing two or more types of metal ions exhibit promising new functionalities. To precisely control the distribution of metal ions, the relationship between the crystal growth mechanism and the metal ion type is important, so we herein discuss the correlation between the crystal surface profiles and metal ions by using atomic force microscopy (AFM), which would include significant information about crystal growth processes. We focus on the interdigitated MOFs, {[M(ip)(bpy)]·solvent}n (M = Zn or Cd, ip = isophthalate, bpy = 4,4'-bipyridine, solvent = water or N,N-dimethylformamide)...
May 10, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29744989/tuning-spin-spin-interactions-in-radical-dendrimers
#10
José Vidal-Gancedo, Vega Lloveras, Flonja Liko, Luiz F Pinto, Jose L Muñoz-Gómez
Two generations of phosphorous dendrimers were synthesized and fully functionalized with TEMPO radicals via acrylamido or imino group linkers to evaluate the impact of the linker substitution on the radical-radical interactions. A drastic change in the way that the radicals interacted among them was observed by EPR and CV studies: while radicals in Gn-imino-TEMPO dendrimers presented a strong spin-spin interaction, in the Gn-acrylamido-TEMPO ones they acted mainly as independent radicals. This shows that these interactions could be tuned by the solely substitution of the radical linker, opening the perspective of controlling and modulating the extension of these interactions depending on each application...
May 10, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29741278/endo-or-exo-structures-of-gas-phase-alkali-metal-cation-aromatic-half-belt-complexes
#11
Yanyang Chen, Yasaman Jami-Alahmahdi, Kiran Sagar Unikela, Graham J Bodwell, Travis D Fridgen
1,1,9,9-Tetramethyl[9](2,11)teropyrenophane (TM9TP), a belt-shaped molecule, has a sizable cavity that molecules or ions could occupy. In this study, the question of whether TM9TP forms gas phase ion-molecule complexes with metal cations (K+, Rb+, Cs+) situated inside or outside the TM9TP cavity was addressed using both experimental and computational methods. Complexes were trapped in a Fourier transform ion cyclotron resonance mass spectrometer and their structures were explored by some novel physical chemistry/mass spectrometry methods...
May 9, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29737041/3d-14n-1h-double-quantum-1h-single-quantum-correlation-solid-state-nmr-for-probing-parallel-and-anti-parallel-beta-sheet-arrangement-of-oligo-peptides-at-natural-abundance
#12
You-Lee Hong, Tetsuo Asakura, Yusuke Nishiyama
β-sheet structure of oligo- and poly-peptides can be formed in anti-parallel (AP)- and parallel (P)-structure, which is the important feature to understand the structures. In principle, P- and AP-β-sheet structures can be identified by the presence (AP) and absence (P) of the interstrand 1HNH/1HNH correlations on a diagonal in 2D 1H double quantum (DQ)/1H single quantum (SQ) spectrum due to the different interstrand 1HNH/1HNH distances between these two arrangements. However, the 1HNH/1HNH peaks overlap to the 1HNH3+/1HNH3+ peaks, which always give cross peaks regardless of the β-sheet arrangement...
May 8, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29732737/qm-mm-investigation-for-protonation-states-in-a-bilin-reductase-pcya-biliverdin-ix%C3%A9-complex
#13
Eri Iijima, Matthew Paul Gleeson, Masaki Unno, Seiji Mori
Herein we report quantum mechanical/molecular mechanical (QM/MM) studies to investigate the most probable protonation states of active site amino acids and bound substrate based on a recently reported neutron diffraction structure of phycocyanobilin:ferredoxin oxidoreductase (PcyA) by Unno et al. This structure was considered to be bound in its initial state of biliverdin IXɑ (BV), which has the C-pyrrole ring in the deprotonated state. The protonation state of BV suggested by neutron and spectroscopic studies is a stable, two-electron reduced complex with a bound hydronium ion...
May 7, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29732680/the-orientation-of-silver-surfaces-drives-the-reactivity-and-the-selectivity-in-homo-coupling-reactions
#14
Nataliya Kalashnyk, Eric Salomon, Sung Hwan Mun, Jaehoon Jung, Luca Giovanelli, Thierry Angot, Frederic Dumur, Didier Gigmes, Sylvain Clair
Original reaction pathways can be explored in the on-surface synthesis approach where small aromatic precursors are confined to the surface of single crystal metals. The bis-indanedione molecule reacted with itself on silver surfaces in different ways, through a Knoevenagel reaction or an oxidative coupling, leading to the formation of a variety of new molecular compounds and covalently-linked 1D or 2D networks. Noteworthy, original reaction products were obtained that cannot be synthesized in traditional solvent-based chemistry...
May 6, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29719110/enhancing-the-kinetic-stability-and-lifetime-of-organic-light-emitting-diodes-based-on-bipolar-hosts-by-spiroconjugation
#15
Won-Joon Son, Seung-Yeon Kwak, Hyun Koo, Byoungki Choi, Sunghan Kim, Hyo Sug Lee, Myung-Hwan Whangbo, Hyeonho Choi
We examined how to enhance the lifetime of organic light-emitting diodes (OLEDs) based on bipolar host molecules ET-HT, where ET and HT refer to electron and hole-transporting units, respectively, by analyzing their thermodynamic and kinetic stabilities. Our DFT calculations reveal that the thermodynamic stability of ET-HT is determined by that of its anion, which is difficult to improve by chemical modifications of ET and HT. The kinetic stability of ET-HT can be enhanced by the spiroconjugation between ET and HT, which occurs when their -frameworks are extended and have an orthogonal arrangement...
May 2, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29709103/coordination-of-be-and-mg-centres-by-hcn-ligands-be%C3%A2-n-and-mg%C3%A2-n-interactions
#16
Slawomir Janusz Grabowski
wB97XD/aug-cc-pVTZ calculations were performed for clusters of Z2+ cations (Z = Be and Mg) and HCN molecules (up to six molecules). The clusters of Be(CH3)2 and Mg(CH3)2 with HCN species were also calculated to analyse the influence of the Be/Mg-C formally covalent bonds on interactions of Be or Mg centre with ligands. The beryllium and magnesium centres possess different areas of a positive electrostatic potential that depend on a number of HCN ligands in the cluster considered. Numerous correlations between geometrical, energetic and topological parameters of the clusters considered are discussed since various theoretical approaches are applied; Quantum Theory of ´Atoms in Molecules´, Natural Bond Orbital method and decomposition of the energy of interaction...
April 30, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29702737/new-styryl-phenanthroline-derivatives-as-model-d-%C3%AF-a-%C3%AF-d-materials-for-non-linear-optics
#17
Carmela Bonaccorso, Alessio Cesaretti, Fausto Elisei, Letizia Mencaroni, Anna Spalletti, Cosimo Gianluca Fortuna
Four novel push-pull systems combining a central phenanthroline acceptor moiety and two substituted benzene rings, as a part of the conjugated π-system between the donor and the acceptor moieties, have been synthetized through a straightforward and efficient one-step synthetic procedure. The chromophores display high fluorescence and a peculiar fluorosolvatochromic behavior. Ultrafast investigation by means of state-of-the-art femtosecond-resolved transient absorption and fluorescence up-conversion spectroscopies allowed the role of intramolecular charge transfer (ICT) states to be evidenced, also revealing the crucial role played by both the polarity and proticity of the medium on the excited state dynamics of the chromophores...
April 27, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29700956/mechanochemistry-in-6-cyclo-para-phenylene-a-combined-raman-spectroscopy-and-density-functional-theory-study
#18
Lili Qiu, Miriam Pena Alvarez, Valentín Baonza, Mercedes Taravillo Corallo, Juan Casado, Miklos Kertesz
Raman spectroscopy under high pressures up to 10 GPa and density functional computations up to 30 GPa are combined to obtain insights into the behavior of a prototypical nanohoop conjugated molecule, [6]cycloparaphenylene, [6]CPP. Upon increasing pressure the nanohoop undergoes deformations, first reversible ovalization and then at even higher pressures aggregates are formed. This irreversible aggregation is due to the formation new intermolecular σ-bonds. Frequencies and derivatives of the Raman frequency shifts as a function of pressure are well reproduced by the computations...
April 26, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29697900/-au12-sr-6-2-as-smaller-8-electron-gold-nanocluster-retaining-an-sp3-core-evaluation-of-bonding-and-optical-properties-from-relativistic-dft-calculations
#19
Alvaro Rafael Muñoz-Castro, Jean-Yves Saillard
Exploring the versatility of atomically precise clusters is a relevant issue in the design of functional nanostructures. Superatomic clusters offers an ideal framework to gain further understanding of the different distinctive size-dependent physical and chemical properties. Here, we propose [Au12(SR)6]2- as a minimal 8-electron superatom related to the prototypical [Au25(SR)18]- cluster, depicting half of its core-mass (2.3 kDa vs 5.0 kDa). The [Au12(SMe)6]2- cluster fulfills a 1S2 1P6 electronic configuration, with a distorted tetrahedral Au8 core further viewed as an SP3-hybridized superatom...
April 26, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29697896/frontiers-in-neurochemistry
#20
EDITORIAL
Andrew Ewing, Insung S Choi, William Green, Orit Shefi
No abstract text is available yet for this article.
April 26, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
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